Details of the Drug

General Information of Drug (ID: DM1BN74)

Drug Name
PMID28048944-Compound-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 442.5
Topological Polar Surface Area (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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Rho kinase inhibitors: a patent review (2014 - 2016).Expert Opin Ther Pat. 2017 Apr;27(4):507-515.
2 Selective oral ROCK2 inhibitor down-regulates IL-21 and IL-17 secretion in human T cells via STAT3-dependent mechanism. Proc Natl Acad Sci U S A. 2014 Nov 25;111(47):16814-9.
3 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
4 Novel Rho kinase inhibitors with anti-inflammatory and vasodilatory activities. J Pharmacol Exp Ther. 2007 Jan;320(1):89-98.
5 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
6 The Rho kinase inhibitor SAR407899 potently inhibits endothelin-1-induced constriction of renal resistance arteries. J Hypertens. 2012 May;30(5):980-9.
7 Emerging treatments for pulmonary arterial hypertension. Expert Opin Emerg Drugs. 2006 Nov;11(4):609-19.