(2S,4S,5R,6R)-5-acetamido-2-((3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-5-acetamido-6-((2S,3S,4S,5R,6R)-2-((2R,3S)-4-((S)-1-(2-((S)-2-((2S,3S)-1-((S)-1-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1-((S)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-5-amino-1,5-dioxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylamino)-3-((S)-1-((2S,5S,8S,11S,14S,20S,23S)-5-(3-amino-3-oxopropyl)-8,11-di-sec-butyl-20-(3-guanidinopropyl)-2,23-bis((R)-1-hydroxyethyl)-14-methyl-4,7,10,13,16,19,22,25,29-nonaoxo-3,6,9,12,15,18,21,24-octaazatriacontane)pyrrolidine-2-carboxamido)-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: ALA4464914

PubChem CID: 155530894

Max Phase: Preclinical

Molecular Formula: C140H237N31O60

Molecular Weight: 3314.59

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](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/C140H237N31O60/c1-20-57(8)90(125(211)159-72(37-39-85(142)187)130(216)170-43-27-33-75(170)122(208)167-95(128(214)157-70(31-25-41-149-139(146)147)119(205)162-89(56(6)7)115(143)201)64(15)220-135-113(107(198)102(193)80(51-174)224-135)228-132-98(154-67(18)182)105(196)101(192)79(50-173)222-132)164-121(207)74-32-26-42-169(74)88(190)48-151-118(204)73(45-55(4)5)160-129(215)96(65(16)221-136-114(108(199)103(194)81(52-175)225-136)229-133-99(155-68(19)183)106(197)110(83(54-177)226-133)227-134-109(200)112(104(195)82(53-176)223-134)231-140(137(218)219)46-77(184)97(153-66(17)181)111(230-140)100(191)78(185)49-172)168-123(209)76-34-28-44-171(76)131(217)94(63(14)180)166-120(206)71(36-38-84(141)186)158-124(210)91(58(9)21-2)165-126(212)92(59(10)22-3)163-116(202)61(12)152-87(189)47-150-117(203)69(30-24-40-148-138(144)145)156-127(213)93(62(13)179)161-86(188)35-23-29-60(11)178/h55-59,61-65,69-83,89-114,132-136,172-177,179-180,184-185,191-200H,20-54H2,1-19H3,(H2,141,186)(H2,142,187)(H2,143,201)(H,150,203)(H,151,204)(H,152,189)(H,153,181)(H,154,182)(H,155,183)(H,156,213)(H,157,214)(H,158,210)(H,159,211)(H,160,215)(H,161,188)(H,162,205)(H,163,202)(H,164,207)(H,165,212)(H,166,206)(H,167,208)(H,168,209)(H,218,219)(H4,144,145,148)(H4,146,147,149)/t57-,58-,59-,61-,62+,63+,64+,65+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+,83+,89-,90-,91-,92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,102+,103+,104-,105+,106+,107-,108-,109+,110+,111+,112-,113-,114-,132-,133-,134-,135-,136-,140-/m0/s1

Standard InChI Key: WBNKVQQONBSMOO-PGFOTUHSSA-N

Molfile:

 
     RDKit          2D

237245  0  0  0  0  0  0  0  0999 V2000
   21.9498  -17.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6728  -18.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6673  -19.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3861  -19.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1115  -19.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1136  -18.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3901  -17.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9444  -18.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2257  -18.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9363  -19.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3830  -20.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1044  -20.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6585  -20.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9371  -20.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6553  -21.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9307  -22.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8329  -19.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5574  -19.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2788  -19.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5606  -18.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8380  -17.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1032  -20.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0219  -14.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0277  -15.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7496  -16.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4616  -15.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7555  -16.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4733  -17.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0393  -17.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0472  -18.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3216  -17.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3158  -16.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6117  -17.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1797  -16.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8948  -15.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1869  -16.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6168  -18.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6746  -13.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3060  -13.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3060  -14.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5900  -14.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5900  -15.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8741  -14.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1582  -14.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8741  -13.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5900  -13.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1582  -13.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7434  -15.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4429  -13.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671  -14.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9264   -7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6856  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6886  -10.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6431  -11.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -6.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8837  -15.7428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0570   -6.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520  -11.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6431  -10.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9306  -15.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -3.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6153   -9.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312   -4.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4619   -8.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183  -12.3206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3991  -16.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183   -8.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4703   -9.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6886   -8.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2268  -10.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6346  -13.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7024  -15.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2834  -12.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6530  -13.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2761  -12.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9264  -10.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2104   -6.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -5.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981   -5.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5313   -5.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3789  -12.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9149  -10.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1683   -9.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0552   -9.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2880  -11.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689  -10.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3854   -9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8522  -12.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0874  -15.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0072  -12.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981   -9.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3253  -15.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1667   -7.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6976   -8.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9856  -13.8320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6589  -14.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3906  -14.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9804   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2777  -10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3367  -14.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6231   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1389  -14.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9132  -10.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8184  -11.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4350  -10.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6856   -8.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515   -7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5621   -7.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0456  -12.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4643   -7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8184   -8.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -4.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230   -9.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566   -5.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1875  -10.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9628  -14.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8531   -9.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2777   -8.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3793  -11.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2104   -9.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693   -7.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -3.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4777  -17.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0518   -9.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4592  -11.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2104   -8.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5852  -10.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4643   -8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9264   -8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2079  -16.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5313  -10.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4690  -15.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231  -10.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4661  -10.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4140  -17.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -4.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1521   -8.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5680   -9.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1067   -8.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5313   -7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3929   -8.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1082  -10.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9325  -12.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2042  -15.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3243   -7.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2653  -16.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8193  -12.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4661  -12.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5598  -13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9352  -14.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9771   -8.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9175   -8.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899   -8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8354  -14.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183  -10.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1716   -6.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7556   -7.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6976   -9.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5786  -14.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692   -5.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2268   -9.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520  -10.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -5.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899   -7.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1521  -10.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566   -8.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6903  -12.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9132  -12.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -3.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2643   -8.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2850   -8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693   -8.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4643  -11.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8732   -8.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7261  -12.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1641   -8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6632   -6.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9771  -10.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5064   -8.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6615  -15.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1875  -11.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8129   -9.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5221   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2006  -14.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5023   -8.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823   -6.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9264  -11.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3854   -8.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5064  -10.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0956  -12.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.6371  -11.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4368  -13.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3929   -7.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2069   -7.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0900  -12.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7371  -10.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1020  -13.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4803  -10.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692   -4.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5735   -6.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4641  -14.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2268   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977  -11.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0518   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515  -11.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977  -10.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4927  -12.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2777   -9.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9189   -8.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0523   -6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4703   -9.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230   -5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230   -6.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6134  -11.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7923  -13.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3767  -14.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566   -6.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9132  -12.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278   -7.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0518  -10.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6732  -16.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515   -8.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9189   -9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183   -9.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9445  -17.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8184  -10.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3730  -12.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4157   -9.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4395   -7.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9840  -11.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7396   -9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1080  -14.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0301  -13.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3986  -15.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7147  -12.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  1
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
  5 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
  6 21  1  6
  4 22  1  1
 24 23  1  0
 24 25  1  0
 25 26  1  6
 25 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
 24 32  1  0
 26 34  1  0
 34 35  1  0
 34 36  2  0
 33 37  1  0
 39 38  1  0
 39 40  1  0
 40 23  1  1
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 45 47  1  1
 39 46  1  0
 24 48  1  6
 47 49  1  0
170122  1  0
 54169  1  0
 82 83  2  0
172158  1  0
177224  1  1
127204  2  0
 87179  2  0
176232  1  6
169182  1  0
136170  1  0
184145  1  0
228207  1  6
182148  1  6
131133  2  0
225233  1  0
108139  1  0
142 82  1  0
168164  1  1
176 73  1  0
172 94  2  0
151 87  1  0
227  1  1  1
171183  1  0
 91113  1  0
228161  1  0
113131  1  0
 56 72  1  0
 59103  1  0
 57194  1  0
188 65  1  0
114200  2  0
144132  1  1
140214  1  0
138142  1  0
195157  1  1
114163  1  0
 55 78  1  1
 98194  1  0
226158  1  6
227223  1  0
214 80  1  0
 69120  1  0
 96 74  1  0
126101  1  0
 86127  1  0
180210  1  6
183 62  2  0
170 61  2  0
234 97  1  0
213 79  2  0
153 91  1  0
 59 54  1  0
218 55  1  0
 99215  1  0
129224  1  0
105192  2  0
139152  1  6
171184  1  1
128205  1  0
213 63  1  0
 69 68  1  0
 70222  1  0
198147  1  6
157108  1  0
195187  1  0
161124  1  0
160114  1  0
 60144  1  0
223135  1  6
110211  1  0
143119  1  0
101 77  2  0
 81229  1  0
159 92  1  0
233137  1  0
193 95  1  0
115103  1  0
 55220  1  0
169219  1  1
 96150  1  1
 98141  2  0
218160  1  6
121164  1  0
100102  2  0
147149  1  0
106118  1  0
 99 52  1  6
 90215  1  0
168153  1  0
188206  2  0
128172  1  0
155188  1  0
 80213  1  0
177 98  1  0
 85 90  1  0
181 60  1  0
109208  1  0
 59230  1  0
189126  1  0
145201  1  0
134197  1  0
234154  1  1
222174  1  0
163112  1  0
 71196  1  6
 72146  1  0
 81198  1  0
 97236  1  6
193167  2  0
225180  1  0
233165  2  0
178187  1  0
151189  1  0
107 51  1  0
 71217  1  0
 71193  1  0
 59199  1  1
180106  1  0
 54229  1  1
221140  1  0
152 64  1  0
125 99  1  0
129 67  2  0
120 53  1  0
117230  1  6
 92 56  1  0
101231  1  0
130123  1  1
 87120  1  0
149 75  1  0
 57178  1  0
132202  1  0
153173  2  0
100 89  1  0
131162  1  0
 68212  1  0
152 93  2  0
 73196  1  0
 81191  1  6
183138  1  0
127207  1  0
115134  1  1
144130  1  0
 82125  1  0
105232  1  0
 72116  2  0
 52190  1  0
177107  1  0
107156  1  1
121166  2  0
 76155  1  0
216109  1  0
181 66  1  6
139117  1  0
168221  1  0
194195  1  0
236181  1  0
151137  1  1
205110  1  0
218121  1  0
228 70  1  0
226129  1  0
 73235  2  0
157186  2  0
 70104  1  6
145175  1  0
143 38  1  6
198234  1  0
149 50  2  0
150185  1  0
225190  1  1
217159  1  0
226 76  1  0
112136  1  0
 52209  2  0
205203  1  1
 86 58  1  6
161111  2  0
 97 96  1  0
 53212  1  0
 81 74  1  0
130227  1  0
 64171  1  0
162 86  1  0
216 95  1  1
 53105  1  1
 85125  1  0
176143  1  0
117 84  1  0
128124  1  1
181223  1  0
182115  1  0
109 88  1  0
216100  1  0
 39237  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: 3314.59	Molecular Weight (Monoisotopic): 3312.6447	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