General Information of the Compound
Compound ID
CP0252859
Compound Name
7-(4-Amino-phenyl)-pteridin-4-ylamine
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Structure
Formula
C12H10N6
Molecular Weight
238.254
Canonical SMILES
Nc1ccc(cc1)-c1cnc2c(N)ncnc2n1
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InChI
InChI=1S/C12H10N6/c13-8-3-1-7(2-4-8)9-5-15-10-11(14)16-6-17-12(10)18-9/h1-6H,13H2,(H2,14,16,17,18)
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InChIKey
XGVYQAIDFIWYIV-UHFFFAOYSA-N
Physicochemical Property
logP
1.2512
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
103.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 11075486
SID: 16144728
ChEMBL ID
CHEMBL67043
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: PT01274, Adenosine kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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