General Information of the Compound
| Compound ID |
CP0944877
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| Compound Name |
(3S,6R,9S,12S,15S,18S,21S,24S)-15-((1H-indol-3-yl)methyl)-24-amino-21-(2-amino-2-oxoethyl)-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 |
C51H68N12O12S
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| Molecular Weight |
1073.244
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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](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
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| InChI |
InChI=1S/C51H68N12O12S/c1-27(2)43(44(55)68)63-51(75)40(26-76)62-48(72)37(21-29-15-17-31(64)18-16-29)59-46(70)35(14-8-9-19-52)57-49(73)38(22-30-25-56-34-13-7-6-12-32(30)34)61-47(71)36(20-28-10-4-3-5-11-28)60-50(74)39(24-41(54)65)58-45(69)33(53)23-42(66)67/h3-7,10-13,15-18,25,27,33,35-40,43,56,64,76H,8-9,14,19-24,26,52-53H2,1-2H3,(H2,54,65)(H2,55,68)(H,57,73)(H,58,69)(H,59,70)(H,60,74)(H,61,71)(H,62,72)(H,63,75)(H,66,67)/t33-,35-,36-,37-,38-,39-,40-,43-/m0/s1
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| InChIKey |
NABWNJFLTVQWLP-QAXFCUNSSA-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