Details of the Drug

General Information of Drug (ID: DM1BN74)

• Drug Name: PMID28048944-Compound-3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 442.5
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C25H26N6O2
  IUPAC Name: N-cyclobutyl-2-[3-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]phenoxy]acetamide
  Canonical SMILES: CC1=C(N=C(N=C1NC2=CC3=C(C=C2)NN=C3)C4=CC(=CC=C4)OCC(=O)NC5CCC5)C
  InChI: InChI=1S/C25H26N6O2/c1-15-16(2)27-25(30-24(15)29-20-9-10-22-18(11-20)13-26-31-22)17-5-3-8-21(12-17)33-14-23(32)28-19-6-4-7-19/h3,5,8-13,19H,4,6-7,14H2,1-2H3,(H,26,31)(H,28,32)(H,27,29,30)
  InChIKey: FFIBTGFOEVIJLU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 73603819
  TTD ID: D0DO1U

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.