General Information of the Compound
Compound ID
CP0328172
Compound Name
4-[(3-chlorophenyl)amino]-6-(methylamino)quinazoline
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Structure
Formula
C15H13ClN4
Molecular Weight
284.75
Canonical SMILES
CNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
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InChI
InChI=1S/C15H13ClN4/c1-17-11-5-6-14-13(8-11)15(19-9-18-14)20-12-4-2-3-10(16)7-12/h2-9,17H,1H3,(H,18,19,20)
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InChIKey
SFZSLQNVKFDVLY-UHFFFAOYSA-N
Physicochemical Property
logP
4.0685
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
49.84
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 11558284
SID: 16660505
ChEMBL ID
CHEMBL209343
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: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 890 nM
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