Details of the Drug

General Information of Drug (ID: DMQFKBI)

Drug Name
PMID20462760C22
Synonyms GTPL8205; BDBM50319635
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 367.8
Topological Polar Surface Area (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H18ClN3O2
IUPAC Name
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide
Canonical SMILES
C1CC1NC(C2=CC=CC=C2)C(=O)NC3=C(C=C4C(=C3)C=CNC4=O)Cl
InChI
InChI=1S/C20H18ClN3O2/c21-16-11-15-13(8-9-22-19(15)25)10-17(16)24-20(26)18(23-14-6-7-14)12-4-2-1-3-5-12/h1-5,8-11,14,18,23H,6-7H2,(H,22,25)(H,24,26)
InChIKey
SKYALJGMRAGHEN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24863112
TTD ID
D0V0KA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NIMA-related kinase 6 (NEK6) TTHOI91 NEK6_HUMAN Inhibitor [1]
NIMA-related kinase 7 (NEK7) TTJ5SWP NEK7_HUMAN Inhibitor [1]
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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Rho-associated protein kinase 2 (ROCK2) DTT ROCK2 1.55E-01 0.12 0.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Substituted 2H-isoquinolin-1-one as potent Rho-Kinase inhibitors. Part 1: Hit-to-lead account. Bioorg Med Chem Lett. 2010 Jun 1;20(11):3235-9.
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 Rho kinase inhibitors: a patent review (2014 - 2016).Expert Opin Ther Pat. 2017 Apr;27(4):507-515.
6 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
7 The Rho kinase inhibitor SAR407899 potently inhibits endothelin-1-induced constriction of renal resistance arteries. J Hypertens. 2012 May;30(5):980-9.
8 Emerging treatments for pulmonary arterial hypertension. Expert Opin Emerg Drugs. 2006 Nov;11(4):609-19.