General Information of the Compound
| Compound ID |
CP0430563
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C32H42ClN9O6
|
||||||||||||||||||
| Molecular Weight |
684.198
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H42ClN9O6/c1-18(43)39-23(7-4-14-38-32(36)37)29(46)40-24(12-13-27(34)44)30(47)41-25(15-19-8-10-22(33)11-9-19)31(48)42-17-21-6-3-2-5-20(21)16-26(42)28(35)45/h2-3,5-6,8-11,23-26H,4,7,12-17H2,1H3,(H2,34,44)(H2,35,45)(H,39,43)(H,40,46)(H,41,47)(H4,36,37,38)/t23-,24-,25+,26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WVSPXFSGMWZENE-SSUZURRFSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor