General Information of the Compound
Compound ID
CP0387585
Compound Name
4-(2-chlorophenyl)-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)benzamide
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Structure
Formula
C22H24ClNO2
Molecular Weight
369.892
Canonical SMILES
Clc1ccccc1-c1ccc(cc1)C(=O)N(CC1CC1)CC1CCCO1
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InChI
InChI=1S/C22H24ClNO2/c23-21-6-2-1-5-20(21)17-9-11-18(12-10-17)22(25)24(14-16-7-8-16)15-19-4-3-13-26-19/h1-2,5-6,9-12,16,19H,3-4,7-8,13-15H2
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InChIKey
NCHVKNFAPCWDJI-UHFFFAOYSA-N
Physicochemical Property
logP
5.0382
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
29.54
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: 44572003
ChEMBL ID
CHEMBL514975
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3.162 nM
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