General Information of the Compound
Compound ID
CP0404485
Compound Name
(2-Chloro-4-piperidin-1-yl-phenyl)-(2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-methanone
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Structure
Formula
C22H25ClN2O
Molecular Weight
368.908
Canonical SMILES
Clc1cc(ccc1C(=O)N1CCCCc2ccccc12)N1CCCCC1
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InChI
InChI=1S/C22H25ClN2O/c23-20-16-18(24-13-5-1-6-14-24)11-12-19(20)22(26)25-15-7-4-9-17-8-2-3-10-21(17)25/h2-3,8,10-12,16H,1,4-7,9,13-15H2
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InChIKey
LZJSZHFQIZDMPK-UHFFFAOYSA-N
Physicochemical Property
logP
5.3134
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
26

"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).

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PubChem ID
CID: 10595255
SID: 15624451
ChEMBL ID
CHEMBL136065
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 = 120 nM
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   LI
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