Details of the Drug

General Information of Drug (ID: DMB1EAW)

• Drug Name: 6,6-fused nitrogenous heterocyclic compound 2
• Synonyms: PMID25656651-Compound-32b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 321.3
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C19H16FN3O
  IUPAC Name: N-[7-(5-fluoro-4-methylpyridin-3-yl)isoquinolin-3-yl]cyclopropanecarboxamide
  Canonical SMILES: CC1=C(C=NC=C1C2=CC3=CN=C(C=C3C=C2)NC(=O)C4CC4)F
  InChI: InChI=1S/C19H16FN3O/c1-11-16(9-21-10-17(11)20)14-5-4-13-7-18(22-8-15(13)6-14)23-19(24)12-2-3-12/h4-10,12H,2-3H2,1H3,(H,22,23,24)
  InChIKey: GSLMJIPSSNUWRV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 67974814
  TTD ID: D0QD6T

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.