General Information of the Compound
Compound ID
CP0289061
Compound Name
(2-Chloro-4-pyrrolidin-1-yl-phenyl)-(2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-methanone
    Show/Hide
Structure
Formula
C21H23ClN2O
Molecular Weight
354.881
Canonical SMILES
Clc1cc(ccc1C(=O)N1CCCCc2ccccc12)N1CCCC1
    Show/Hide
InChI
InChI=1S/C21H23ClN2O/c22-19-15-17(23-12-5-6-13-23)10-11-18(19)21(25)24-14-4-3-8-16-7-1-2-9-20(16)24/h1-2,7,9-11,15H,3-6,8,12-14H2
    Show/Hide
InChIKey
RZAKPYUKEQXJAW-UHFFFAOYSA-N
Physicochemical Property
logP
4.9233
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
25

"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
CID: 10043741
SID: 15026979
ChEMBL ID
CHEMBL340893
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: PT01648, Vasopressin V2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 9 nM
   TI
   LI
   LO
   TS