(2S,4S,5R,6R)-5-acetamido-2-((2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-5-acetamido-6-((2S,3S,4S,5S,6R)-2-((2R,3S)-3-((S)-1-((S)-2-((2S,3S)-2-((S)-1-(2-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-5-((2S,3R,4S,5S,6R)-4-((2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2-((S)-1-((2R,3S,6S,9S,12S,15S,21S,24S)-6-(3-amino-3-oxopropyl)-9,12-di-sec-butyl-21-(3-guanidinopropyl)-2-hydroxy-24-((R)-1-hydroxyethyl)-15-methyl-5,8,11,14,17,20,23,26,30-nonaoxo-4,7,10,13,16,19,22,25-octaazahentriacontanecarbonyl)pyrrolidine-2-carboxamido)butanamido)-4-methylpentanamido)acetyl)pyrrolidine-2-carboxamido)-3-methylpentanamido)-5-amino-5-oxopentanoyl)pyrrolidine-2-carboxamido)-4-((S)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-oxobutan-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)-4-hydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid

ID: ALA4445413

PubChem CID: 155517871

Max Phase: Preclinical

Molecular Formula: C157H264N32O73

Molecular Weight: 3767.99

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CCCC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)CC)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O)[C@@H](C)CC

Standard InChI: InChI=1S/C157H264N32O73/c1-21-61(8)98(139(236)177-77(38-40-93(159)210)144(241)188-44-28-34-80(188)136(233)185-103(142(239)175-75(32-26-42-166-155(163)164)133(230)180-97(60(6)7)129(160)226)68(15)247-150-127(117(222)111(216)86(53-192)251-150)257-146-107(172-72(19)203)115(220)121(90(57-196)253-146)255-148-119(224)125(113(218)88(55-194)249-148)261-156(152(243)244)47-82(205)105(170-70(17)201)123(259-156)109(214)84(207)51-190)182-135(232)79-33-27-43-187(79)96(213)50-168-132(229)78(46-59(4)5)178-143(240)104(69(16)248-151-128(118(223)112(217)87(54-193)252-151)258-147-108(173-73(20)204)116(221)122(91(58-197)254-147)256-149-120(225)126(114(219)89(56-195)250-149)262-157(153(245)246)48-83(206)106(171-71(18)202)124(260-157)110(215)85(208)52-191)186-137(234)81-35-29-45-189(81)145(242)102(67(14)200)184-134(231)76(37-39-92(158)209)176-138(235)99(62(9)22-2)183-140(237)100(63(10)23-3)181-130(227)65(12)169-95(212)49-167-131(228)74(31-25-41-165-154(161)162)174-141(238)101(66(13)199)179-94(211)36-24-30-64(11)198/h59-63,65-69,74-91,97-128,146-151,190-197,199-200,205-208,214-225H,21-58H2,1-20H3,(H2,158,209)(H2,159,210)(H2,160,226)(H,167,228)(H,168,229)(H,169,212)(H,170,201)(H,171,202)(H,172,203)(H,173,204)(H,174,238)(H,175,239)(H,176,235)(H,177,236)(H,178,240)(H,179,211)(H,180,230)(H,181,227)(H,182,232)(H,183,237)(H,184,231)(H,185,233)(H,186,234)(H,243,244)(H,245,246)(H4,161,162,165)(H4,163,164,166)/t61-,62-,63-,65-,66+,67+,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87+,88+,89+,90+,91+,97-,98-,99-,100-,101-,102-,103-,104-,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115+,116+,117-,118-,119+,120+,121+,122+,123+,124+,125-,126-,127-,128-,146-,147-,148-,149-,150-,151-,156-,157-/m0/s1

Standard InChI Key: XNIDCFFOUKJILS-IDAANYCTSA-N

Molfile:

 
     RDKit          2D

270280  0  0  0  0  0  0  0  0999 V2000
   24.1038  -13.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3849  -14.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3849  -15.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1038  -15.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6700  -15.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6700  -16.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9553  -15.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2405  -15.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9553  -14.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6700  -13.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2405  -13.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0786  -10.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0844  -11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8010  -11.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5118  -11.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8068  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5234  -13.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0959  -13.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3794  -12.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3736  -11.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6706  -13.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2329  -11.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9428  -11.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2401  -12.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0912   -8.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3639   -9.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3639  -10.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6490  -10.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6490  -11.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9342  -10.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2236  -10.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9342   -9.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6490   -9.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2236   -9.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7947  -11.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9547  -12.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5232  -14.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0959  -14.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3834  -16.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3781  -17.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0873  -18.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8032  -17.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8051  -16.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0913  -16.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6648  -17.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9554  -16.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6565  -18.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0842  -18.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7960  -19.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3692  -19.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6574  -18.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3661  -20.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6512  -20.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5149  -18.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2341  -17.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9459  -18.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2372  -16.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5199  -16.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7947  -18.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5095   -9.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7895  -11.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0684  -12.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0642  -13.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7810  -13.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3472  -13.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3429  -14.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6346  -13.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9176  -13.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6389  -12.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3557  -11.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9262  -11.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7813   -8.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7828   -9.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5015   -9.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2145   -9.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5030  -10.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2176  -11.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7859  -11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0714  -10.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0698   -9.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3605  -11.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9293   -9.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6412   -9.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9323  -10.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0729   -7.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0686   -8.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3518   -8.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3475   -9.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6391   -8.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9264   -8.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6433   -7.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3602   -6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9349   -6.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4995   -8.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.6467  -10.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2110  -12.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7774  -12.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.0542  -14.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0446  -15.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7559  -15.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4738  -15.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4800  -14.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7683  -14.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3334  -15.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6263  -14.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3210  -15.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7486  -16.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4582  -17.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0272  -17.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3176  -16.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0199  -18.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3029  -18.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1835  -15.9989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9006  -15.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6102  -16.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9080  -14.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1970  -14.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4613  -16.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2190   -7.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490  -11.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4252  -12.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1326  -13.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580  -12.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638  -13.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5437  -14.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2473  -14.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9726  -14.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6744  -14.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3998  -14.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1052  -14.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8269  -14.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8507  -13.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5761  -12.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963  -12.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3259  -11.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3476  -10.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0731  -10.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7767  -10.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5021  -10.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5202   -9.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2456   -9.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2695   -8.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9913   -8.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0150   -7.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6935   -6.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4724   -7.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1026   -6.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8814   -6.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5097   -6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2864   -6.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9108   -6.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   -6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8439   -7.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6206   -7.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2488   -6.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0239   -7.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7103   -6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7304   -5.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4558   -5.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4740   -4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1995   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2232   -3.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9486   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6503   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3757   -3.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1207   -3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2713   -4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0502   -4.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2008   -5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9832   -5.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6077   -5.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3844   -5.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0168   -4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7956   -5.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4237   -4.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2005   -4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3512   -5.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8250   -4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2732   -3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4945   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8956   -3.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8662   -3.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5387   -6.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9125   -6.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0632   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1338   -6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5763   -5.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6488   -4.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6929   -2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2961   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4839   -2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6321   -4.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9688   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6942   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7179   -0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0107   -0.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4398   -0.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9067   -4.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7723   -4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7925   -3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0427   -4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3412   -4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0226   -5.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3631   -7.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0891   -7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2619   -7.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0987   -6.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3178   -5.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7603   -5.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3927   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2383   -3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1694   -4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553   -5.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0278   -7.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4034   -8.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6246   -7.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4597   -6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6342   -6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3585   -6.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6965   -8.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5642   -8.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8387   -8.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8186   -9.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2037  -10.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1837  -11.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8852  -12.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8672  -13.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6107  -11.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931   -9.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6381  -10.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128  -10.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6619   -9.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9545   -9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8926  -11.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2819  -13.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2618  -14.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074  -12.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7127  -13.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5363  -14.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0813  -15.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6543  -15.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8140  -14.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891  -12.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3093  -12.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015  -11.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6217  -10.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199  -10.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9401   -9.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945  -10.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1086  -14.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034  -13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980  -12.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437  -11.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674  -10.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220  -11.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166  -11.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912  -11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835  -11.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580  -11.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034  -10.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8399   -7.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4662   -7.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2429   -7.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3159   -6.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7994   -5.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7273   -6.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8674   -7.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1587   -9.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5840   -7.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  9 11  1  1
  2 10  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18  1  1  6
 18 19  1  0
 19 20  1  0
 19 21  1  1
 13 20  1  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 26 25  1  0
 26 27  1  0
 27 12  1  1
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 32 34  1  1
 26 33  1  0
 13 35  1  6
 21 36  1  0
 11 37  1  0
  2 38  1  6
  6 39  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 39 45  1  1
 45 46  1  0
 45 47  2  0
 41 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  1  0
 42 54  1  1
 54 55  1  0
 55 56  1  0
 55 57  2  0
 43 58  1  6
 41 59  1  1
 34 60  1  0
 62 61  1  0
 62 63  1  0
 63 64  1  6
 63 65  1  0
 65 66  1  1
 65 67  1  0
 67 68  1  1
 67 69  1  0
 69 70  1  0
 69 71  1  1
 62 70  1  0
 73 72  1  0
 73 74  1  0
 74 75  1  6
 74 76  1  0
 76 77  1  1
 76 78  1  0
 78 61  1  6
 78 79  1  0
 79 80  1  0
 79 81  1  1
 73 80  1  0
 75 82  1  0
 82 83  1  0
 82 84  2  0
 85 86  1  0
 86 72  1  1
 86 87  1  0
 87 88  1  1
 87 89  1  0
 89 90  1  6
 89 91  1  0
 91 92  1  0
 91 93  1  1
 85 92  1  0
 73 94  1  6
 81 95  1  0
 71 96  1  0
 62 97  1  6
 66 98  1  0
 98 99  1  0
 98103  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
 98104  1  1
104105  1  0
104106  2  0
100107  1  0
107108  1  6
107109  1  0
109110  1  1
109111  1  0
111112  1  0
101113  1  1
113114  1  0
114115  1  0
114116  2  0
102117  1  6
100118  1  1
 93119  1  0
121120  1  6
121122  1  0
122123  1  0
124123  1  1
124125  1  0
125126  1  0
126127  1  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
131132  1  0
133132  1  6
133134  1  0
134135  1  0
136135  1  1
136137  1  0
137138  1  0
139138  1  6
139140  1  0
140141  1  0
142141  1  1
142143  1  0
143144  1  0
144145  1  0
145146  1  1
146147  1  0
147148  1  0
148149  1  6
149150  1  0
150151  1  0
151152  1  0
152153  1  0
153154  1  0
154155  1  0
155156  1  0
156157  1  0
157158  1  6
158159  1  0
160159  1  1
160161  1  0
161162  1  0
163162  1  1
163164  1  0
164165  1  0
165166  1  0
166167  1  1
167168  1  0
169168  1  6
169170  1  0
170171  1  0
172171  1  6
172173  1  0
173174  1  0
175174  1  1
175176  1  0
176177  1  0
176178  2  0
175179  1  0
179180  1  0
179181  1  0
173182  2  0
172183  1  0
183184  1  0
184185  1  0
170186  2  0
169187  1  0
167188  2  0
166189  1  0
190189  1  0
191190  1  0
191165  1  0
164192  2  0
163193  1  0
193194  1  0
194195  1  0
195196  2  0
195197  1  0
161198  2  0
160199  1  0
199200  1  6
199201  1  0
201202  1  0
158203  2  0
157204  1  0
205204  1  0
206205  1  0
206156  1  0
155207  2  0
152208  2  0
151209  1  1
209210  1  0
210211  1  0
210212  1  0
149213  2  0
148214  1  0
214215  1  0
146216  2  0
145217  1  0
218217  1  0
219218  1  0
219144  1  0
143220  2  0
142221  1  0
221222  1  0
140223  2  0
139224  1  0
224225  1  0
225226  1  0
226227  1  0
226228  2  0
137229  2  0
136230  1  0
230231  1  1
230232  1  0
232233  1  0
134234  2  0
133235  1  0
235236  1  6
235237  1  0
237238  1  0
131239  2  0
130240  1  6
128241  2  0
125242  2  0
124243  1  0
243244  1  0
244245  1  0
245246  1  0
246247  1  0
247248  1  0
247249  2  0
122250  2  0
121251  1  0
251252  1  1
251253  1  0
120254  1  0
254255  2  0
254256  1  0
256257  1  0
257258  1  0
258259  1  0
259260  1  0
259261  2  0
214 25  1  6
185262  1  0
262263  1  0
263264  1  0
263265  2  0
187266  1  0
187267  1  6
 85267  1  0
 85268  1  1
 26269  1  1
221270  1  1
M  END

Associated Targets(Human)

LAMA1 Tbio Laminin subunit alpha-1 (52 Activities)

Discover Target: LAMA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LTF Tbio Lactotransferrin (52 Activities)

Discover Target: LTF

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3767.99	Molecular Weight (Monoisotopic): 3765.7929	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Hinou H, Kikuchi S, Ochi R, Igarashi K, Takada W, Nishimura SI.. (2019) Synthetic glycopeptides reveal specific binding pattern and conformational change at O-mannosylated position of α-dystroglycan by POMGnT1 catalyzed GlcNAc modification., 27 (13): [PMID:31079966] [10.1016/j.bmc.2019.05.008]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source