General Information of the Compound
Compound ID
CP0371940
Compound Name
2-(6-(3-(azetidin-1-ylmethyl)phenyl)-4-oxo-2-phenylquinazolin-3(4H)-yl)-N-cyclopentylacetamide
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Structure
Formula
C31H32N4O2
Molecular Weight
492.623
Canonical SMILES
O=C(Cn1c(nc2ccc(cc2c1=O)-c1cccc(CN2CCC2)c1)-c1ccccc1)NC1CCCC1
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InChI
InChI=1S/C31H32N4O2/c36-29(32-26-12-4-5-13-26)21-35-30(23-9-2-1-3-10-23)33-28-15-14-25(19-27(28)31(35)37)24-11-6-8-22(18-24)20-34-16-7-17-34/h1-3,6,8-11,14-15,18-19,26H,4-5,7,12-13,16-17,20-21H2,(H,32,36)
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InChIKey
HHXIWWPZXCXBOI-UHFFFAOYSA-N
Physicochemical Property
logP
4.995
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
67.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 54583808
ChEMBL ID
CHEMBL1778947
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: PT01840, Vasopressin V1b receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 238 nM
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