Details of the Drug

General Information of Drug (ID: DMONKDQ)

Drug Name

4-phenyl-2-(phenylamino)pyrimidine-5-carbonitrile

Synonyms

CHEMBL411829; 4-phenyl-2-(phenylamino)pyrimidine-5-carbonitrile; SCHEMBL6033918

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)

272.3

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H12N4
IUPAC Name: 2-anilino-4-phenylpyrimidine-5-carbonitrile
Canonical SMILES: C1=CC=C(C=C1)C2=NC(=NC=C2C#N)NC3=CC=CC=C3
InChI: InChI=1S/C17H12N4/c18-11-14-12-19-17(20-15-9-5-2-6-10-15)21-16(14)13-7-3-1-4-8-13/h1-10,12H,(H,19,20,21)
InChIKey: KLNVGLIZGCKXCE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Inhibitor	[1]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_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
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2

Molecular Expression Atlas (MEA)

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References

1	4-Aryl-5-cyano-2-aminopyrimidines as VEGF-R2 inhibitors: synthesis and biological evaluation. Bioorg Med Chem Lett. 2007 Jun 15;17(12):3266-70.