Details of the Drug

General Information of Drug (ID: DMEIG16)

• Drug Name: Tricyclic compound 4
• Synonyms: PMID28048944-Compound-23
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 387.4
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C23H21N3O3
  IUPAC Name: N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
  Canonical SMILES: CCNC(=O)C1=CC=CC(=C1)CNC(=O)C2=CC3=C(C=C2)C4=C(C=NC=C4)OC3
  InChI: InChI=1S/C23H21N3O3/c1-2-25-22(27)16-5-3-4-15(10-16)12-26-23(28)17-6-7-19-18(11-17)14-29-21-13-24-9-8-20(19)21/h3-11,13H,2,12,14H2,1H3,(H,25,27)(H,26,28)
  InChIKey: YKJXZODWOQJHCQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 129159093
  TTD ID: D0U4LI

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.