General Information of the Compound
Compound ID
CP0433566
Compound Name
3-Phenethyl-2-phenyl-3H-quinazolin-4-one
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Synonyms
2-phenyl-3-(2-phenylethyl)quinazolin-4(3H)-one
3-Phenethyl-2-phenyl-3H-quinazolin-4-one
3-Phenethyl-2-phenylquinazoline-4(3H)-one
3-phenethyl-2-phenylquinazolin-4-one
AC1LJAK1
AKOS003179499
BDBM50162540
CHEMBL180391
KANHEDFPOIQKTH-UHFFFAOYSA-N
MCULE-6975064033
MolPort-002-576-141
Oprea1_440152
SCHEMBL5777984
STL361550
ZINC546443
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Structure
Formula
C22H18N2O
Molecular Weight
326.399
Canonical SMILES
O=c1n(CCc2ccccc2)c(nc2ccccc12)-c1ccccc1
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InChI
InChI=1S/C22H18N2O/c25-22-19-13-7-8-14-20(19)23-21(18-11-5-2-6-12-18)24(22)16-15-17-9-3-1-4-10-17/h1-14H,15-16H2
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InChIKey
KANHEDFPOIQKTH-UHFFFAOYSA-N
Physicochemical Property
logP
4.3062
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
34.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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).

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PubChem ID
CID: 947434
ChEMBL ID
CHEMBL180391
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: PT01916, Extracellular calcium-sensing receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 14000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3-Phenethyl-2-phenyl-3H-quinazolin-4-one )
Drug Name 3-Phenethyl-2-phenyl-3H-quinazolin-4-one
Target(s)
Extracellular calcium-sensing receptor (CASR)
Inhibitor