General Information of the Compound
| Compound ID |
CP0904713
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-N-((R)-1-(5-((R)-1-((S)-2-((S)-2-acetamido-4-methylpentanamido)-4-methylpentanamido)-2-(1H-indol-3-yl)ethyl)-4-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)morpholine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H62N10O6
|
||||||||||||||||||
| Molecular Weight |
887.099
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CNCCO3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H62N10O6/c1-29(2)21-42(53-31(5)60)47(61)56-43(22-30(3)4)48(62)54-40(23-33-25-51-38-13-9-7-11-36(33)38)45-57-58-46(59(45)28-32-15-17-35(64-6)18-16-32)41(55-49(63)44-27-50-19-20-65-44)24-34-26-52-39-14-10-8-12-37(34)39/h7-18,25-26,29-30,40-44,50-52H,19-24,27-28H2,1-6H3,(H,53,60)(H,54,62)(H,55,63)(H,56,61)/t40-,41+,42-,43-,44-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XQDJQEHIXRXVFY-RMKPYFKSSA-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 | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| 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