General Information of the Compound
| Compound ID |
CP0381215
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[2-Methyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepin-1-ylcarbonyl)benzyl]-2-[(4-methyl-1,4-diazepan-1-yl)carbonothioyl]-pyrrolidine-1-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H40N6O2S
|
||||||||||||||||||
| Molecular Weight |
548.757
|
||||||||||||||||||
| Canonical SMILES |
CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1CCCNc2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H40N6O2S/c1-22-20-23(28(37)35-17-6-13-31-25-8-3-4-9-26(25)35)11-12-24(22)21-32-30(38)36-16-5-10-27(36)29(39)34-15-7-14-33(2)18-19-34/h3-4,8-9,11-12,20,27,31H,5-7,10,13-19,21H2,1-2H3,(H,32,38)/t27-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XVTJVQICSDHKDD-MHZLTWQESA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01648, Vasopressin V2 receptor