Details of the Drug

General Information of Drug (ID: DM8WL21)

Drug Name

3-(6-(phenylamino)-9H-purin-8-yl)benzonitrile

Synonyms

CHEMBL1210236; 3-(6-(phenylamino)-9H-purin-8-yl)benzonitrile; BDBM50322829

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

312.3

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H12N6
IUPAC Name: 3-(6-anilino-7H-purin-8-yl)benzonitrile
Canonical SMILES: C1=CC=C(C=C1)NC2=NC=NC3=C2NC(=N3)C4=CC=CC(=C4)C#N
InChI: InChI=1S/C18H12N6/c19-10-12-5-4-6-13(9-12)16-23-15-17(20-11-21-18(15)24-16)22-14-7-2-1-3-8-14/h1-9,11H,(H2,20,21,22,23,24)
InChIKey: JMBXPIFLNLGLKP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycogen synthase kinase-3 beta (GSK-3B)	DTT	GSK3B	1.26E-01	-0.23	-0.77

Molecular Expression Atlas (MEA)

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References

1	Novel 8-arylated purines as inhibitors of glycogen synthase kinase. Eur J Med Chem. 2010 Aug;45(8):3389-93.