General Information of the Compound
Compound ID
CP0491714
Compound Name
2-bromo-N-[2-(4-fluorophenyl)-4-oxoquinazolin-3-yl]-5-methoxybenzamide
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Synonyms
PMID26936077-Compound-21
Quinazoline derivative 10
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Structure
Formula
C22H15BrFN3O3
Molecular Weight
468.282
Canonical SMILES
COc1ccc(Br)c(c1)C(=O)Nn1c(nc2ccccc2c1=O)-c1ccc(F)cc1
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InChI
InChI=1S/C22H15BrFN3O3/c1-30-15-10-11-18(23)17(12-15)21(28)26-27-20(13-6-8-14(24)9-7-13)25-19-5-3-2-4-16(19)22(27)29/h2-12H,1H3,(H,26,28)
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InChIKey
NCDCVFJWCCFMHL-UHFFFAOYSA-N
Physicochemical Property
logP
4.3576
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
73.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 6737869
SID: 144110644
ChEMBL ID
CHEMBL2431619
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: PT04124, Proteinase-activated receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000591 HCT 15 Homo sapiens (Human)  1
1
IC50 = 34000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Quinazoline derivative 10 )
Drug Name Quinazoline derivative 10
Company NeoPharm Co. Ltd
Indication
Cirrhosis
Patented
Chronic obstructive pulmonary disease
Patented
Psoriasis vulgaris
Patented
Multiple sclerosis
Patented
Target(s)
Proteinase activated receptor 2 (PAR2)
Antagonist