General Information of the Compound
| Compound ID |
CP0960372
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| Compound Name |
(3S,6R,9S,12S,15S,18S,21S,24S)-21-((1H-imidazol-5-yl)methyl)-15-((1H-indol-3-yl)methyl)-24-amino-12-(4-aminobutyl)-18-benzyl-3-carbamoyl-9-(4-hydroxybenzyl)-6-(mercaptomethyl)-2-methyl-5,8,11,14,17,20,23-heptaoxo-4,7,10,13,16,19,22-heptaazahexacosan-26-oic acid
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| Formula |
C53H69N13O11S
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| Molecular Weight |
1096.282
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
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| InChI |
InChI=1S/C53H69N13O11S/c1-29(2)45(46(56)70)66-53(77)43(27-78)65-50(74)40(21-31-15-17-34(67)18-16-31)62-48(72)38(14-8-9-19-54)60-51(75)41(22-32-25-58-37-13-7-6-12-35(32)37)64-49(73)39(20-30-10-4-3-5-11-30)63-52(76)42(23-33-26-57-28-59-33)61-47(71)36(55)24-44(68)69/h3-7,10-13,15-18,25-26,28-29,36,38-43,45,58,67,78H,8-9,14,19-24,27,54-55H2,1-2H3,(H2,56,70)(H,57,59)(H,60,75)(H,61,71)(H,62,72)(H,63,76)(H,64,73)(H,65,74)(H,66,77)(H,68,69)/t36-,38-,39-,40-,41-,42-,43-,45-/m0/s1
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| InChIKey |
CTLNXOTXIHLBGT-QKJRCVJOSA-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