General Information of the Compound
| Compound ID |
CP0922725
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| Compound Name |
(3S)-4-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-21-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-15-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-6-yl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C138H219N37O35S2
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| Molecular Weight |
3020.628
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)CSCC(=O)N1
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| InChI |
InChI=1S/C138H219N37O35S2/c1-9-11-12-13-14-15-16-17-18-19-23-44-106(180)149-54-61-208-66-67-209-62-55-150-107(181)49-60-207-64-65-210-63-56-151-119(190)91-37-26-50-148-110(184)78-211-76-100(168-123(194)98(72-112(186)187)166-128(199)103-42-32-59-175(103)135(206)113(140)83(7)176)126(197)167-99(71-105(139)179)134(205)174-58-30-41-102(174)127(198)158-82(6)118(189)164-97(70-87-73-155-90-36-25-24-35-89(87)90)122(193)165-96(69-86-45-47-88(178)48-46-86)124(195)172-116(84(8)177)132(203)169-101(77-212-79-111(185)160-91)125(196)161-92(38-27-51-152-136(142)143)120(191)156-75-109(183)170-115(81(5)10-2)131(202)162-94(40-29-53-154-138(146)147)133(204)173-57-31-43-104(173)129(200)171-114(80(3)4)130(201)157-74-108(182)159-93(39-28-52-153-137(144)145)121(192)163-95(117(141)188)68-85-33-21-20-22-34-85/h20-22,24-25,33-36,45-48,73,80-84,91-104,113-116,155,176-178H,9-19,23,26-32,37-44,49-72,74-79,140H2,1-8H3,(H2,139,179)(H2,141,188)(H,148,184)(H,149,180)(H,150,181)(H,151,190)(H,156,191)(H,157,201)(H,158,198)(H,159,182)(H,160,185)(H,161,196)(H,162,202)(H,163,192)(H,164,189)(H,165,193)(H,166,199)(H,167,197)(H,168,194)(H,169,203)(H,170,183)(H,171,200)(H,172,195)(H,186,187)(H4,142,143,152)(H4,144,145,153)(H4,146,147,154)/t81-,82-,83+,84+,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-,115-,116-/m0/s1
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| InChIKey |
VSSKGUXRUDKQPY-GYLSJIAWSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound