Details of the Drug

General Information of Drug (ID: DMLPMS7)

• Drug Name: Tricyclic compound 5
• Synonyms: PMID28048944-Compound-24
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 470.6
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C28H30N4O3
  IUPAC Name: N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
  Canonical SMILES: CCN1CCCC1CNC(=O)C2=CC=CC(=C2)CNC(=O)C3=CC4=C(C=C3)C5=C(C=NC=C5)OC4
  InChI: InChI=1S/C28H30N4O3/c1-2-32-12-4-7-23(32)16-31-27(33)20-6-3-5-19(13-20)15-30-28(34)21-8-9-24-22(14-21)18-35-26-17-29-11-10-25(24)26/h3,5-6,8-11,13-14,17,23H,2,4,7,12,15-16,18H2,1H3,(H,30,34)(H,31,33)
  InChIKey: PMNRRBVQSVNKLM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 129159126
  TTD ID: D0E1KS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rho-associated protein kinase 2 (ROCK2)	TTGWKQJ	ROCK2_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 2 (ROCK2)	DTT	ROCK2	8.76E-01	6.89E-03	0.03
Rho-associated protein kinase 2 (ROCK2)	DTT	ROCK2	1.39E-02	-0.09	-0.39

References

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