Details of the Drug

General Information of Drug (ID: DMVUEZI)

Drug Name

PMID20684608C35

Synonyms

GTPL8209; BDBM50324574

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)

475.6

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H33N5O3
IUPAC Name: (3R)-6-methoxy-N-[2-[(1-methylpiperidin-4-yl)methoxy]-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Canonical SMILES: CN1CCC(CC1)COC2=C(C=CC(=C2)C3=CNN=C3)NC(=O)[C@H]4CC5=C(CN4)C=CC(=C5)OC
InChI: InChI=1S/C27H33N5O3/c1-32-9-7-18(8-10-32)17-35-26-13-19(22-15-29-30-16-22)4-6-24(26)31-27(33)25-12-21-11-23(34-2)5-3-20(21)14-28-25/h3-6,11,13,15-16,18,25,28H,7-10,12,14,17H2,1-2H3,(H,29,30)(H,31,33)/t25-/m1/s1
InChIKey: GFWDPXHTWJXOEI-RUZDIDTESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Large tumor suppressor homolog 2 (LATS2)	TTML7FG	LATS2_HUMAN	Inhibitor	[1]
NDR1 protein kinase (STK38)	TT27XFN	STK38_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]

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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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Tetrahydroisoquinoline derivatives as highly selective and potent Rho kinase inhibitors. J Med Chem. 2010 Aug 12;53(15):5727-37.
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.