Details of the Drug

General Information of Drug (ID: DM6JVR5)

• Drug Name: PMID26161698-Compound-18
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 260.68
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C12H9ClN4O
  IUPAC Name: 3-(2-aminopyrimidin-4-yl)-5-chloro-1H-indol-2-ol
  Canonical SMILES: C1=CC2=C(C=C1Cl)C(=C(N2)O)C3=NC(=NC=C3)N
  InChI: InChI=1S/C12H9ClN4O/c13-6-1-2-8-7(5-6)10(11(18)16-8)9-3-4-15-12(14)17-9/h1-5,16,18H,(H2,14,15,17)
  InChIKey: LHICLFBRLYHBGK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 136273305
  TTD ID: D0F7DS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 5 (CDK5)	TTL4Q97	CDK5_HUMAN	Inhibitor	[1]
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycogen synthase kinase-3 beta (GSK-3B)	DTT	GSK3B	1.26E-01	-0.23	-0.77

References

• [1] Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.