General Information of the Compound
| Compound ID |
CP0944408
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(4R,7S,10S,16S,22S,25R)-4-[[(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]-7,16-bis(3-guanidinopropyl)-22-[(1R)-1-hydroxyethyl]-10-[(1S)-1-methylpropyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-25-yl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]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 |
C96H150N32O25S2
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| Molecular Weight |
2216.589
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)CSSC[C@@H](C(=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)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C96H150N32O25S2/c1-10-47(5)74-90(150)116-58(28-19-33-108-96(104)105)81(141)121-63(84(144)124-73(46(3)4)88(148)111-41-69(133)115-57(27-18-32-107-95(102)103)80(140)117-59(77(99)137)36-52-22-13-12-14-23-52)44-154-155-45-64(85(145)126-76(51(9)130)89(149)112-42-68(132)114-56(26-17-31-106-94(100)101)79(139)110-43-70(134)123-74)122-82(142)60(37-53-40-109-55-25-16-15-24-54(53)55)118-78(138)49(7)113-86(146)65-29-20-34-127(65)92(152)62(38-67(97)131)120-91(151)75(48(6)11-2)125-83(143)61(39-71(135)136)119-87(147)66-30-21-35-128(66)93(153)72(98)50(8)129/h12-16,22-25,40,46-51,56-66,72-76,109,129-130H,10-11,17-21,26-39,41-45,98H2,1-9H3,(H2,97,131)(H2,99,137)(H,110,139)(H,111,148)(H,112,149)(H,113,146)(H,114,132)(H,115,133)(H,116,150)(H,117,140)(H,118,138)(H,119,147)(H,120,151)(H,121,141)(H,122,142)(H,123,134)(H,124,144)(H,125,143)(H,126,145)(H,135,136)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t47-,48-,49-,50+,51+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76-/m0/s1
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| InChIKey |
PXTNRVWBROJZRU-MQQKSQFKSA-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