Details of the Drug

General Information of Drug (ID: DMPNG9C)

• Drug Name: PMID28048944-Compound-21
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 342.3
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C19H16F2N2O2
  IUPAC Name: 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one
  Canonical SMILES: CC(C)(C1=CC(=C(C(=C1)F)C(=O)C2=CC=CC3=C2C=CNC3=O)F)N
  InChI: InChI=1S/C19H16F2N2O2/c1-19(2,22)10-8-14(20)16(15(21)9-10)17(24)12-4-3-5-13-11(12)6-7-23-18(13)25/h3-9H,22H2,1-2H3,(H,23,25)
  InChIKey: FBSSVAIINOQLST-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118326165
  TTD ID: D08YGE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rho-associated protein kinase 1 (ROCK1)	TTZN7RP	ROCK1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Rho-associated protein kinase 1 (ROCK1)	DTT	ROCK1	3.93E-01	0.09	0.25
Rho-associated protein kinase 1 (ROCK1)	DTT	ROCK1	3.48E-01	0.07	0.23

References

• [1] Rho kinase inhibitors: a patent review (2014 - 2016).Expert Opin Ther Pat. 2017 Apr;27(4):507-515.