Details of the Drug

General Information of Drug (ID: DMTMXN4)

Drug Name

1-Pyridin-2-yl-3-quinolin-5-yl-urea

Synonyms

Diarylurea deriv. 14b; AC1NS9HW; BDBM6657; CHEMBL143704; ZINC13471117; 1-pyridin-2-yl-3-quinolin-5-ylurea; 3-pyridin-2-yl-1-quinolin-5-ylurea; 1-(5-Quinolyl)-3-(2-pyridyl)urea; N-Pyridin-2-yl-N -quinolin-5-ylurea

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)

264.28

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H12N4O
IUPAC Name: 1-pyridin-2-yl-3-quinolin-5-ylurea
Canonical SMILES: C1=CC=NC(=C1)NC(=O)NC2=CC=CC3=C2C=CC=N3
InChI: InChI=1S/C15H12N4O/c20-15(19-14-8-1-2-9-17-14)18-13-7-3-6-12-11(13)5-4-10-16-12/h1-10H,(H2,17,18,19,20)
InChIKey: XJYQTPJBOGSWBE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5330598
TTD ID: D0T2VG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 4 (CDK4)	TT0PG8F	CDK4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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 4 (CDK4)	DTT	CDK4	3.30E-72	0.65	2.39

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Structure-based generation of a new class of potent Cdk4 inhibitors: new de novo design strategy and library design. J Med Chem. 2001 Dec 20;44(26):4615-27.