Details of the Drug

General Information of Drug (ID: DM27YTF)

Drug Name

2-(p-toluidino)-4-phenylpyrimidine-5-carbonitrile

Synonyms

CHEMBL233874; 2-(p-toluidino)-4-phenylpyrimidine-5-carbonitrile

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)

286.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H14N4
IUPAC Name: 2-(4-methylanilino)-4-phenylpyrimidine-5-carbonitrile
Canonical SMILES: CC1=CC=C(C=C1)NC2=NC=C(C(=N2)C3=CC=CC=C3)C#N
InChI: InChI=1S/C18H14N4/c1-13-7-9-16(10-8-13)21-18-20-12-15(11-19)17(22-18)14-5-3-2-4-6-14/h2-10,12H,1H3,(H,20,21,22)
InChIKey: OBWJJSHWDHTFAP-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.