General Information of the Compound
| Compound ID |
CP0912370
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| Compound Name |
(S)-4-((S)-2-((5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S)-41-((1H-imidazol-5-yl)methyl)-8-((1H-indol-3-yl)methyl)-1,50-diamino-35-(2-amino-2-oxoethyl)-14-(4-aminobutyl)-17,29-di-sec-butyl-23,32-bis(3-guanidinopropyl)-26-(4-hydroxybenzyl)-44-((R)-1-hydroxyethyl)-5,11-diisobutyl-38-methyl-20-(2-(methylthio)ethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,50-heptadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaazapentacontan-47-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid
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| Structure |
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| Formula |
C102H161N31O25S
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| Molecular Weight |
2253.669
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C102H161N31O25S/c1-13-53(7)81(97(155)123-64(24-17-18-35-103)87(145)126-70(41-52(5)6)92(150)127-72(43-59-47-114-63-23-16-15-22-62(59)63)94(152)125-69(40-51(3)4)85(143)115-49-79(106)139)131-90(148)68(34-39-159-12)121-86(144)65(25-19-36-112-101(107)108)119-93(151)71(42-58-28-30-61(136)31-29-58)128-98(156)82(54(8)14-2)130-88(146)66(26-20-37-113-102(109)110)120-95(153)74(45-78(105)138)124-84(142)55(9)117-91(149)73(44-60-48-111-50-116-60)129-99(157)83(56(10)134)132-89(147)67(32-33-77(104)137)122-96(154)76-27-21-38-133(76)100(158)75(46-80(140)141)118-57(11)135/h15-16,22-23,28-31,47-48,50-56,64-76,81-83,114,134,136H,13-14,17-21,24-27,32-46,49,103H2,1-12H3,(H2,104,137)(H2,105,138)(H2,106,139)(H,111,116)(H,115,143)(H,117,149)(H,118,135)(H,119,151)(H,120,153)(H,121,144)(H,122,154)(H,123,155)(H,124,142)(H,125,152)(H,126,145)(H,127,150)(H,128,156)(H,129,157)(H,130,146)(H,131,148)(H,132,147)(H,140,141)(H4,107,108,112)(H4,109,110,113)/t53-,54-,55-,56+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,81-,82-,83-/m0/s1
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| InChIKey |
LNINATMVEXZRHJ-VILYATFLSA-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