General Information of the Compound
Compound ID
CP0520197
Compound Name
4-N-[(2-aminophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
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Structure
Formula
C14H14N6
Molecular Weight
266.308
Canonical SMILES
Nc1cc2ncnc(NCc3ccccc3N)c2cn1
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InChI
InChI=1S/C14H14N6/c15-11-4-2-1-3-9(11)6-18-14-10-7-17-13(16)5-12(10)19-8-20-14/h1-5,7-8H,6,15H2,(H2,16,17)(H,18,19,20)
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InChIKey
UOXLBDZHQKWTRJ-UHFFFAOYSA-N
Physicochemical Property
logP
1.8013
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
102.74
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 5328090
SID: 15441735
ChEMBL ID
CHEMBL332846
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 = 230 nM
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