General Information of the Compound
Compound ID
CP0403963
Compound Name
4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
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Structure
Formula
C14H13N5
Molecular Weight
251.293
Canonical SMILES
Cc1cccc(Nc2ncnc3cc(N)ncc23)c1
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InChI
InChI=1S/C14H13N5/c1-9-3-2-4-10(5-9)19-14-11-7-16-13(15)6-12(11)17-8-18-14/h2-8H,1H3,(H2,15,16)(H,17,18,19)
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InChIKey
JLJVRIZTCVMURV-UHFFFAOYSA-N
Physicochemical Property
logP
2.65902
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
76.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 5328073
SID: 16886498
ChEMBL ID
CHEMBL331792
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 = 40 nM
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