Details of the Drug

General Information of Drug (ID: DMAB987)

• Drug Name: PMID28048944-Compound-5
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 358.4
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C20H18N6O
  IUPAC Name: N-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-1H-indazol-5-amine
  Canonical SMILES: COC1=CC2=C(CN(C2)C3=NC=CC(=N3)NC4=CC5=C(C=C4)NN=C5)C=C1
  InChI: InChI=1S/C20H18N6O/c1-27-17-4-2-13-11-26(12-15(13)9-17)20-21-7-6-19(24-20)23-16-3-5-18-14(8-16)10-22-25-18/h2-10H,11-12H2,1H3,(H,22,25)(H,21,23,24)
  InChIKey: SWHUIIODYNUMNO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 91669217
  TTD ID: D0V6OK

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]
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 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
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.