General Information of the Compound
Compound ID
CP0190702
Compound Name
Anilinoquinazoline, 4c
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Synonyms
6-amino-4-(3'-chloroanilino)quinazoline
6-amino-4[(3-chlorophenyl)amino]quinazoline
AKOS013915036
AWAYNEMCHILZCF-UHFFFAOYSA-N
Anilinoquinazoline, 4c
BDBM50133382
CHEMBL343352
N4-(3-chlorophenyl)-4,6-quinazolinediamine
N4-(3-chlorophenyl)quinazoline-4,6-diamine
SCHEMBL1262804
ZINC13527446
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Structure
Formula
C14H11ClN4
Molecular Weight
270.723
Canonical SMILES
Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
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InChI
InChI=1S/C14H11ClN4/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,16H2,(H,17,18,19)
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InChIKey
AWAYNEMCHILZCF-UHFFFAOYSA-N
Physicochemical Property
logP
3.609
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
63.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 11807783
SID: 16922468
ChEMBL ID
CHEMBL343352
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 189 nM
2 IC50 = 200 nM
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 3290 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000119 DU145
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 34140 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N4-(3-chlorophenyl)quinazoline-4,6-diamine )
Drug Name N4-(3-chlorophenyl)quinazoline-4,6-diamine
Target(s)
Epidermal growth factor receptor (EGFR)
 Target Info 
Inhibitor