General Information of the Compound
| Compound ID |
CP0417955
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[2-Methyl-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)benzyl]-2-[(4-methyl-1,4-diazepan-1-yl)carbonothioyl]pyrrolidine-1-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H40N6O2S
|
||||||||||||||||||
| Molecular Weight |
584.79
|
||||||||||||||||||
| Canonical SMILES |
CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cccn2Cc2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H40N6O2S/c1-24-20-25(31(40)39-23-28-9-5-15-37(28)22-27-8-3-4-10-29(27)39)12-13-26(24)21-34-33(41)38-17-6-11-30(38)32(42)36-16-7-14-35(2)18-19-36/h3-5,8-10,12-13,15,20,30H,6-7,11,14,16-19,21-23H2,1-2H3,(H,34,41)/t30-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XTIWITBMTVGYLG-PMERELPUSA-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