General Information of the Compound
| Compound ID |
CP0100500
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-{(S)-2-[(S)-2-(2-Cyano-acetylamino)-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid [(S)-1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H42N12O5
|
||||||||||||||||||
| Molecular Weight |
710.8
|
||||||||||||||||||
| Canonical SMILES |
NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC#N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H42N12O5/c36-13-12-30(48)44-29(17-23-19-40-20-43-23)34(52)47-28(15-21-7-2-1-3-8-21)33(51)45-26(11-6-14-41-35(38)39)32(50)46-27(31(37)49)16-22-18-42-25-10-5-4-9-24(22)25/h1-5,7-10,18-20,26-29,42H,6,11-12,14-17H2,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t26-,27-,28-,29-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZDRWLGHFJFKMFH-DZUOILHNSA-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
Protein ID: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor