General Information of the Compound
Compound ID
CP0450399
Compound Name
4-(4-tert-Butyl-phenyl)-1-isopropyl-6-methoxy-1H-quinazolin-2-one
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Structure
Formula
C22H26N2O2
Molecular Weight
350.462
Canonical SMILES
COc1ccc2n(C(C)C)c(=O)nc(-c3ccc(cc3)C(C)(C)C)c2c1
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InChI
InChI=1S/C22H26N2O2/c1-14(2)24-19-12-11-17(26-6)13-18(19)20(23-21(24)25)15-7-9-16(10-8-15)22(3,4)5/h7-14H,1-6H3
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InChIKey
JPGLJHNGXAZHEX-UHFFFAOYSA-N
Physicochemical Property
logP
4.9505
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
44.12
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 45139809
SID: 92389725
ChEMBL ID
CHEMBL599868
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 = 2100 nM
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   LI
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