General Information of the Compound
Compound ID
CP0504819
Compound Name
4-(4-Isopropyl-phenyl)-1-(4-methoxy-benzyl)-6-propargyloxy-1H-quinazolin-2-one
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Structure
Formula
C28H26N2O3
Molecular Weight
438.527
Canonical SMILES
COc1ccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)cc1
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InChI
InChI=1S/C28H26N2O3/c1-5-16-33-24-14-15-26-25(17-24)27(22-10-8-21(9-11-22)19(2)3)29-28(31)30(26)18-20-6-12-23(32-4)13-7-20/h1,6-15,17,19H,16,18H2,2-4H3
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InChIKey
ROSVWAJNKLKXAZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.2558
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
53.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 45140791
SID: 92390734
ChEMBL ID
CHEMBL597401
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
CL000351 Dede Cricetulus griseus (Chinese hamster)  1
1
IC50 = 4.2 nM
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