Details of the Drug

General Information of Drug (ID: DMAB987)

Drug Name
PMID28048944-Compound-5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 358.4
Topological Polar Surface Area (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 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.