Details of the Drug

General Information of Drug (ID: DMBQAKO)

Drug Name

PMID20471253C32

Synonyms

GTPL8184; BDBM50319716; 3ND

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)

402.3

Topological Polar Surface Area (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H17Cl2N3O2
IUPAC Name: (3S,4R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
Canonical SMILES: C1[C@H]([C@@H](CN1)C(=O)NC2=C(C=C3C(=C2)C=CNC3=O)Cl)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)/t15-,16+/m0/s1
InChIKey: XBFAFSAUQFDEOK-JKSUJKDBSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein kinase G2 (PRKG2)	TTDWFCQ	KGP2_HUMAN	Inhibitor	[1]
Protein kinase N2 (PKN2)	TTTHO0M	PKN2_HUMAN	Inhibitor	[1]
Rho-associated protein kinase 2 (ROCK2)	TTGWKQJ	ROCK2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors: part 3, aryl substituted pyrrolidines. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3746-9.
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.