General Information of the Compound
Compound ID
CP0441546
Compound Name
4-(Benzylamino)quinazoline deriv. 7
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Structure
Formula
C15H13N3
Molecular Weight
235.29
Canonical SMILES
C(Nc1ncnc2ccccc12)c1ccccc1
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InChI
InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
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InChIKey
FVWANTDQRFSCAL-UHFFFAOYSA-N
Physicochemical Property
logP
3.2419
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
37.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 616573
SID: 15019449
ChEMBL ID
CHEMBL102726
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 = 320 nM
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