General Information of the Compound
Compound ID
CP0399994
Compound Name
4-Anilidoquinazoline deriv. 12a
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Synonyms
4-Anilidoquinazoline deriv. 12a
6-chloro-N-(3-chlorophenyl)quinazolin-4-amine
AC1NS5EY
BDBM4397
SCHEMBL4355658
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Structure
Formula
C14H9Cl2N3
Molecular Weight
290.153
Canonical SMILES
Clc1cccc(Nc2ncnc3ccc(Cl)cc23)c1
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InChI
InChI=1S/C14H9Cl2N3/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,(H,17,18,19)
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InChIKey
QKCFZLIUAVWYRM-UHFFFAOYSA-N
Physicochemical Property
logP
4.6802
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
37.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 5328819
SID: 56328176
ChEMBL ID
CHEMBL1080815
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 2700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 130 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 6-chloro-N-(3-chlorophenyl)quinazolin-4-amine )
Drug Name 6-chloro-N-(3-chlorophenyl)quinazolin-4-amine
Target(s)
Metabotropic glutamate receptor 5 (mGluR5)
Inhibitor
Epidermal growth factor receptor (EGFR)
Inhibitor