General Information of the Compound
| Compound ID |
CP0439176
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(3-(1-(4-chlorophenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)propylsulfonyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H34ClN3O4S3
|
||||||||||||||||||
| Molecular Weight |
608.251
|
||||||||||||||||||
| Canonical SMILES |
Clc1ccc(cc1)S(=O)(=O)N1C(CCCS(=O)(=O)N2CCC(CC2)NCc2cccs2)CCc2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H34ClN3O4S3/c29-23-10-13-27(14-11-23)39(35,36)32-25(12-9-22-5-1-2-8-28(22)32)6-4-20-38(33,34)31-17-15-24(16-18-31)30-21-26-7-3-19-37-26/h1-3,5,7-8,10-11,13-14,19,24-25,30H,4,6,9,12,15-18,20-21H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
OJJXSTUFZUNQQP-UHFFFAOYSA-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: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT03188, Vasopressin V1b receptor