General Information of the Compound
| Compound ID |
CP0882704
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-N1-((3S,6R,9S,12S,15S,18S,21S)-15-((1H-indol-3-yl)methyl)-12-(4-aminobutyl)-18-benzyl-3-carbamoyl-9-(4-hydroxybenzyl)-6-(mercaptomethyl)-2,22-dimethyl-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)-2-aminopentanediamide
Show/Hide
|
||||||||||||||||||
| Formula |
C53H74N12O10S
|
||||||||||||||||||
| Molecular Weight |
1071.316
|
||||||||||||||||||
| 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](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C53H74N12O10S/c1-29(2)44(46(57)68)64-52(74)42(28-76)63-50(72)39(25-32-17-19-34(66)20-18-32)60-48(70)38(16-10-11-23-54)59-51(73)41(26-33-27-58-37-15-9-8-14-35(33)37)61-49(71)40(24-31-12-6-5-7-13-31)62-53(75)45(30(3)4)65-47(69)36(55)21-22-43(56)67/h5-9,12-15,17-20,27,29-30,36,38-42,44-45,58,66,76H,10-11,16,21-26,28,54-55H2,1-4H3,(H2,56,67)(H2,57,68)(H,59,73)(H,60,70)(H,61,71)(H,62,75)(H,63,72)(H,64,74)(H,65,69)/t36-,38-,39-,40-,41-,42-,44-,45-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NMHJNYCPSPDKEK-LBKVYCCMSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound