Details of the Drug

General Information of Drug (ID: DM5RCBV)

• Drug Name: PMID28048944-Compound-6
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 384.4
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H20N6O
  IUPAC Name: 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
  Canonical SMILES: COC1=CC2=C(CN(C2)C3=NC=CC(=N3)NC4=CC=C(C=C4)C5=CNN=C5)C=C1
  InChI: InChI=1S/C22H20N6O/c1-29-20-7-4-16-13-28(14-17(16)10-20)22-23-9-8-21(27-22)26-19-5-2-15(3-6-19)18-11-24-25-12-18/h2-12H,13-14H2,1H3,(H,24,25)(H,23,26,27)
  InChIKey: QWVKCTINPBKQMS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118010994
  TTD ID: D0VK6S

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.