Details of the Drug

General Information of Drug (ID: DM19BQ6)

• Drug Name: PMID28048944-Compound-20
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 312.3
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C18H14F2N2O
  IUPAC Name: [4-(1-aminoethyl)-2,6-difluorophenyl]-isoquinolin-5-ylmethanone
  Canonical SMILES: CC(C1=CC(=C(C(=C1)F)C(=O)C2=CC=CC3=C2C=CN=C3)F)N
  InChI: InChI=1S/C18H14F2N2O/c1-10(21)12-7-15(19)17(16(20)8-12)18(23)14-4-2-3-11-9-22-6-5-13(11)14/h2-10H,21H2,1H3
  InChIKey: MZQREGYHCORZLY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 129114209
  TTD ID: D0S0VF

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.