General Information of the Compound
| Compound ID |
CP0966476
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(4R,10S,16S,19S,22S,25R)-4-[[(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]-10-(3-guanidinopropyl)-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-25-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 |
C101H150N32O26S2
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| Molecular Weight |
2292.643
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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]1CSSC[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/C101H150N32O26S2/c1-7-51(4)80(129-87(148)66(43-77(141)142)125-90(151)71-27-18-38-133(71)98(159)78(103)52(5)134)95(156)126-67(42-73(102)137)97(158)132-37-16-26-70(132)91(152)127-69-49-161-160-48-68(88(149)121-62(25-15-35-113-101(109)110)96(157)131-36-17-28-72(131)92(153)128-79(50(2)3)93(154)116-46-75(139)119-61(24-14-34-112-100(107)108)84(145)122-63(82(104)143)39-54-19-9-8-10-20-54)120-76(140)45-115-83(144)60(23-13-33-111-99(105)106)118-74(138)47-117-94(155)81(53(6)135)130-86(147)64(40-55-29-31-57(136)32-30-55)123-85(146)65(124-89(69)150)41-56-44-114-59-22-12-11-21-58(56)59/h8-12,19-22,29-32,44,50-53,60-72,78-81,114,134-136H,7,13-18,23-28,33-43,45-49,103H2,1-6H3,(H2,102,137)(H2,104,143)(H,115,144)(H,116,154)(H,117,155)(H,118,138)(H,119,139)(H,120,140)(H,121,149)(H,122,145)(H,123,146)(H,124,150)(H,125,151)(H,126,156)(H,127,152)(H,128,153)(H,129,148)(H,130,147)(H,141,142)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t51-,52+,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-,80-,81-/m0/s1
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| InChIKey |
UTEKYRWRVNVKNS-NFWPCFHMSA-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