General Information of the Compound
| Compound ID |
CP0959607
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(3R,9S,15S,18S,21S,24R)-3-[[(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]-9-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacont-24-yl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C109H164N34O28S2
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| Molecular Weight |
2462.855
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[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)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C109H164N34O28S2/c1-7-57(4)88(139-95(160)72(47-85(153)154)135-98(163)77-29-20-42-143(77)106(171)86(111)58(5)144)103(168)136-73(46-79(110)147)105(170)142-41-18-28-76(142)99(164)137-75-53-173-55-84(152)120-36-14-13-35-119-83(151)54-172-52-74(96(161)131-68(27-17-39-123-109(117)118)104(169)141-40-19-30-78(141)100(165)138-87(56(2)3)101(166)126-50-81(149)129-67(26-16-38-122-108(115)116)92(157)132-69(90(112)155)43-60-21-9-8-10-22-60)130-82(150)49-125-91(156)66(25-15-37-121-107(113)114)128-80(148)51-127-102(167)89(59(6)145)140-94(159)70(44-61-31-33-63(146)34-32-61)133-93(158)71(134-97(75)162)45-62-48-124-65-24-12-11-23-64(62)65/h8-12,21-24,31-34,48,56-59,66-78,86-89,124,144-146H,7,13-20,25-30,35-47,49-55,111H2,1-6H3,(H2,110,147)(H2,112,155)(H,119,151)(H,120,152)(H,125,156)(H,126,166)(H,127,167)(H,128,148)(H,129,149)(H,130,150)(H,131,161)(H,132,157)(H,133,158)(H,134,162)(H,135,163)(H,136,168)(H,137,164)(H,138,165)(H,139,160)(H,140,159)(H,153,154)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t57-,58+,59+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,86-,87-,88-,89-/m0/s1
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| InChIKey |
KWLQKDAEFVHJIG-VCEWNIJHSA-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