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]
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]
Molecular Interaction Atlas (MIA) 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) 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.