Details of the Drug

General Information of Drug (ID: DM0VEBI)

• Drug Name: 6,6-fused nitrogenous heterocyclic compound 1
• Synonyms: PMID25656651-Compound-32a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 318.4
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H18N2O2
  IUPAC Name: N-[7-(5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
  Canonical SMILES: CC1=C(C=C(C=C1)O)C2=CC3=CN=C(C=C3C=C2)NC(=O)C4CC4
  InChI: InChI=1S/C20H18N2O2/c1-12-2-7-17(23)10-18(12)15-6-5-14-9-19(21-11-16(14)8-15)22-20(24)13-3-4-13/h2,5-11,13,23H,3-4H2,1H3,(H,21,22,24)
  InChIKey: JLLTUBSBILQEOE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 68095484
  TTD ID: D0O0RB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tyrosine-protein kinase ABL1 (ABL)	DTT	ABL1	6.28E-04	0.33	2.07

References

• [1] Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.