Details of the Drug

General Information of Drug (ID: DMDW3SX)

Drug Name

4-(Quinolin-4-yl)-N-p-tolylpyrimidin-2-amine

Synonyms

CHEMBL1080023

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)

312.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H16N4
IUPAC Name: N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
Canonical SMILES: CC1=CC=C(C=C1)NC2=NC=CC(=N2)C3=CC=NC4=CC=CC=C34
InChI: InChI=1S/C20H16N4/c1-14-6-8-15(9-7-14)23-20-22-13-11-19(24-20)17-10-12-21-18-5-3-2-4-16(17)18/h2-13H,1H3,(H,22,23,24)
InChIKey: HFJKLAQBWSUMDJ-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]
G2/mitotic-specific cyclin B1 (CCNB1)	TT9P6OW	CCNB1_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
Cyclin-dependent kinase 1 (CDK1)	DTT	CDK1	5.27E-108	1.97	3.12

Molecular Expression Atlas (MEA)

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References

1	Synthesis and cytotoxic activity of 2-methylimidazo[1,2-a]pyridine- and quinoline-substituted 2-aminopyrimidine derivatives. Eur J Med Chem. 2010 Jan;45(1):379-86.