Details of the Drug

General Information of Drug (ID: DM9VXY7)

• Drug Name: PMID27828716-Compound-16
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 443.7
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C14H8Cl3F3N4OS
  IUPAC Name: N-[2-[4,7-dichloro-6-(3-chlorothiophen-2-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,2,2-trifluoroacetamide
  Canonical SMILES: C1=CSC(=C1Cl)C2=C(C3=C(N2CCNC(=O)C(F)(F)F)C(=NC=N3)Cl)Cl
  InChI: InChI=1S/C14H8Cl3F3N4OS/c15-6-1-4-26-11(6)9-7(16)8-10(12(17)23-5-22-8)24(9)3-2-21-13(25)14(18,19)20/h1,4-5H,2-3H2,(H,21,25)
  InChIKey: OHSATPMXJJAETD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 23122113
  TTD ID: D0P8RK

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.