Details of the Drug

General Information of Drug (ID: DMDA3PN)

• Drug Name: PMID27828716-Compound-20
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 364.4
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C20H17FN4O2
  IUPAC Name: 1-[6-(3,6-dihydro-2H-pyran-4-yl)pyridin-2-yl]-3-(8-fluoroquinolin-4-yl)urea
  Canonical SMILES: C1COCC=C1C2=NC(=CC=C2)NC(=O)NC3=C4C=CC=C(C4=NC=C3)F
  InChI: InChI=1S/C20H17FN4O2/c21-15-4-1-3-14-17(7-10-22-19(14)15)24-20(26)25-18-6-2-5-16(23-18)13-8-11-27-12-9-13/h1-8,10H,9,11-12H2,(H2,22,23,24,25,26)
  InChIKey: BYKSEVADXIBXTH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 57521263
  CAS Number: 1384424-60-5
  TTD ID: D0NO7V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 alpha (GSK-3A)	TTRZQE3	GSK3A_HUMAN	Inhibitor	[1]

References

• [1] Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015).Expert Opin Ther Pat. 2017 Jun;27(6):657-666.