Details of the Drug

General Information of Drug (ID: DM9ZXOP)

• Drug Name: PMID28048944-Compound-2
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 388.5
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H24N6O
  IUPAC Name: N-[2-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-1H-indazol-5-amine
  Canonical SMILES: CC(C)NCCOC1=CC=CC(=C1)C2=NC=CC(=N2)NC3=CC4=C(C=C3)NN=C4
  InChI: InChI=1S/C22H24N6O/c1-15(2)23-10-11-29-19-5-3-4-16(13-19)22-24-9-8-21(27-22)26-18-6-7-20-17(12-18)14-25-28-20/h3-9,12-15,23H,10-11H2,1-2H3,(H,25,28)(H,24,26,27)
  InChIKey: CBUNAFRZRCOJEX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 90096055
  TTD ID: D0YV6S

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.