(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)-2-((S)-1-((2R,3S,6S,9S,12S,15S,21S,24S)-2-((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)-6-(3-amino-3-oxopropyl)-9,12-di-sec-butyl-21-(3-guanidinopropyl)-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)-3-hydroxybutanamido)-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: ALA4461751

PubChem CID: 155528664

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](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

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)137(234)185-103(143(240)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)178-142(239)102(67(14)200)184-136(233)81-35-29-45-189(81)145(242)104(186-134(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)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/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,175,240)(H,176,235)(H,177,236)(H,178,239)(H,179,211)(H,180,230)(H,181,227)(H,182,232)(H,183,237)(H,184,233)(H,185,234)(H,186,231)(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: LKJLPRQBAWKMFU-IDAANYCTSA-N

Molfile:

 
     RDKit          2D

270280  0  0  0  0  0  0  0  0999 V2000
   29.9001  -11.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1790  -11.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1748  -12.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8916  -12.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4578  -12.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4536  -13.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7451  -12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0281  -12.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7493  -11.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4663  -10.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0366  -10.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8919   -7.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8935   -8.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6080   -8.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3210   -8.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6095   -9.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3240  -10.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8965  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1819   -9.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1804   -8.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4710  -10.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0359   -8.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7479   -8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0388   -9.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1834   -6.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1792   -7.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4623   -7.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4580   -8.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7495   -7.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -7.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7538   -6.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4707   -6.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0453   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6061   -8.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7572   -9.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3215  -11.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8880  -11.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1649  -13.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1553  -14.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8625  -15.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5805  -14.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5867  -13.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8749  -13.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4441  -14.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7369  -13.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4318  -15.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8551  -15.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5649  -16.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1381  -16.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4284  -15.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1307  -17.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4137  -17.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2902  -15.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0073  -14.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7170  -15.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0146  -13.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3036  -13.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5680  -15.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3293   -6.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766  -11.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530  -11.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605  -12.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858  -11.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875  -12.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676  -13.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712  -13.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966  -13.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985  -13.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239  -13.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293  -13.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511  -13.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9747  -12.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001  -12.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7202  -11.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4456  -10.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4672  -10.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1926   -9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8964  -10.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6218   -9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6397   -8.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651   -8.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3888   -7.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1106   -7.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1342   -6.4332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8131   -5.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5915   -6.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2183   -5.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9966   -5.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254   -5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4018   -5.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0268   -5.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8053   -5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9587   -6.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7351   -6.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3638   -6.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1386   -6.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8211   -5.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8410   -4.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5664   -4.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5845   -3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3100   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3336   -2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0590   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7607   -2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4861   -2.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2310   -2.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3807   -3.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1593   -3.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3090   -4.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0911   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7162   -4.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4926   -4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1213   -3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8997   -4.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5285   -3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3049   -3.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4547   -4.7454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9299   -3.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3788   -2.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6003   -2.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0018   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9716   -3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6460   -5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0192   -5.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1690   -6.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2408   -5.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6840   -4.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7577   -3.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7999   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4054   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5936   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7427   -3.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0790   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8045   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8281   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1207    0.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5498    0.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0172   -3.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8827   -3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9028   -2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1573   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4556   -3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1373   -4.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4742   -6.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2019   -7.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3752   -7.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2105   -5.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4340   -4.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8771   -4.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5059   -3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2823   -4.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4720   -4.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1463   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5213   -7.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7428   -7.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5765   -5.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7514   -5.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4774   -5.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8160   -7.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6835   -7.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0104   -5.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9580   -7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9381   -8.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235  -10.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3035  -10.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0053  -11.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9872  -12.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7307  -10.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2126   -8.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -9.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0365  -10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0164  -10.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4019  -12.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819  -13.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1273  -12.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326  -12.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6564  -13.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2056  -14.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7785  -14.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421  -13.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130  -11.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330  -11.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293  -10.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -9.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -9.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -8.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -9.8718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367  -13.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313  -12.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258  -11.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096  -13.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713  -10.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949   -9.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495  -11.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440  -10.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186  -11.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150  -10.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895  -10.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -9.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -5.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653   -5.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -5.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -5.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -4.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   -3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512   -2.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825   -3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0858   -4.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028   -2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3650   -5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5400   -5.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252   -6.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5354   -7.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3002   -6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -7.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049   -5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1299   -5.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983   -4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6092   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855   -5.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3822   -4.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5584   -4.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3992   -2.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6263   -3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0296   -4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0466   -3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -6.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3144   -3.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989   -2.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   -5.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -5.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -5.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677   -6.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -5.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -3.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -4.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -5.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -6.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -5.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -4.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -4.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -7.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -8.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -7.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -7.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236   -6.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6445   -2.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592   -7.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7687   -7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7734   -6.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4291   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9228   -7.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9454   -6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5723   -6.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3485   -6.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4229   -5.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9074   -4.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8341   -5.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9775   -6.6820    0.0000 H   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
 25 26  1  0
 26 12  1  1
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  1
 25 32  1  0
 13 34  1  6
 21 35  1  0
 11 36  1  0
  2 37  1  6
  6 38  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 44  1  1
 44 45  1  0
 44 46  2  0
 40 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51 52  1  0
 41 53  1  1
 53 54  1  0
 54 55  1  0
 54 56  2  0
 42 57  1  6
 40 58  1  1
 33 59  1  0
 61 60  1  6
 61 62  1  0
 62 63  1  0
 64 63  1  1
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 73 72  1  6
 73 74  1  0
 74 75  1  0
 76 75  1  1
 76 77  1  0
 77 78  1  0
 79 78  1  6
 79 80  1  0
 80 81  1  0
 82 81  1  1
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  1
 86 87  1  0
 87 88  1  0
 88 89  1  6
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  6
 98 99  1  0
100 99  1  1
100101  1  0
101102  1  0
103102  1  1
103104  1  0
104105  1  0
105106  1  0
106107  1  1
107108  1  0
109108  1  6
109110  1  0
110111  1  0
112111  1  6
112113  1  0
113114  1  0
115114  1  1
115116  1  0
116117  1  0
116118  2  0
115119  1  0
119120  1  0
119121  1  0
113122  2  0
112123  1  0
123124  1  0
124125  1  0
110126  2  0
109127  1  0
107128  2  0
106129  1  0
130129  1  0
131130  1  0
131105  1  0
104132  2  0
103133  1  0
133134  1  0
134135  1  0
135136  2  0
135137  1  0
101138  2  0
100139  1  0
139140  1  6
139141  1  0
141142  1  0
 98143  2  0
 97144  1  0
145144  1  0
146145  1  0
146 96  1  0
 95147  2  0
 92148  2  0
 91149  1  1
149150  1  0
150151  1  0
150152  1  0
 89153  2  0
 88154  1  0
154155  1  0
 86156  2  0
 85157  1  0
158157  1  0
159158  1  0
159 84  1  0
 83160  2  0
 82161  1  0
161162  1  1
161163  1  0
 80164  2  0
 79165  1  0
165166  1  0
166167  1  0
167168  1  0
167169  2  0
 77170  2  0
 76171  1  0
171172  1  1
171173  1  0
173174  1  0
 74175  2  0
 73176  1  0
176177  1  6
176178  1  0
178179  1  0
 71180  2  0
 70181  1  6
 68182  2  0
 65183  2  0
 64184  1  0
184185  1  0
185186  1  0
186187  1  0
187188  1  0
188189  1  0
188190  2  0
 62191  2  0
 61192  1  0
192193  1  1
192194  1  0
 60195  1  0
195196  2  0
195197  1  0
197198  1  0
198199  1  0
199200  1  0
200201  1  0
200202  2  0
204203  1  0
204205  1  0
205206  1  6
205207  1  0
207208  1  1
207209  1  0
209210  1  1
209211  1  0
211212  1  0
211213  1  1
204212  1  0
215214  1  0
215216  1  0
216217  1  6
216218  1  0
218219  1  1
218220  1  0
220203  1  6
220221  1  0
221222  1  0
221223  1  1
215222  1  0
224162  1  0
224225  1  0
225214  1  1
225226  1  0
226227  1  1
226228  1  0
228229  1  6
228230  1  0
230231  1  0
230232  1  1
224231  1  0
215233  1  6
223234  1  0
213235  1  0
204236  1  6
208237  1  0
237238  1  0
237242  1  0
238239  1  0
239240  1  0
240241  1  0
241242  1  0
237243  1  1
243244  1  0
243245  2  0
239246  1  0
246247  1  6
246248  1  0
248249  1  1
248250  1  0
250251  1  0
240252  1  1
252253  1  0
253254  1  0
253255  2  0
241256  1  6
239257  1  1
232258  1  0
217259  1  0
259260  1  0
259261  2  0
224262  1  1
154263  1  6
125264  1  0
264265  1  0
265266  1  0
265267  2  0
127268  1  0
127269  1  6
 25269  1  0
 25270  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