Details of the Drug

General Information of Drug (ID: DMTOEJX)

Drug Name

Acid-activated omeprazole

Synonyms

Hydroxyfasudil; HYDROXYFASUDIL; 105628-72-6; Hydroxy-Fasudil; 1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine; HA 1100; HA-1100; 1-[(1,2-DIHYDRO-1-OXO-5-ISOQUINOLINYL)SULFONYL]HEXAHYDRO-1H-1,4-DIAZEPINE; CHEMBL1233300; Hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-1H-1,4-diazepine; 5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one; HYDROXYFASUDIL;5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one; 1H-1,4-Diazepine, hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-; HFS; 2etk; 2erz; AC1MI8J4; SCHEMBL123699

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

307.37

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H17N3O3S
IUPAC Name: 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one
Canonical SMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O
InChI: InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
InChIKey: ZAVGJDAFCZAWSZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3064778
CAS Number: 105628-72-6
DrugBank ID: DB04707
TTD ID: D0L1UK
VARIDT ID: DR00804

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Chloride channel protein 2 (CLC-2)	TT30NW6	CLCN2_HUMAN	Activator	[1]
Rho-associated protein kinase 1 (ROCK1)	TTZN7RP	ROCK1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Chloride channel protein 2 (CLC-2)	DTT	CLCN2	8.78E-02	-0.01	-0.06

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClC-2 Cl- channels in human lung epithelia: activation by arachidonic acid, amidation, and acid-activated omeprazole. Am J Physiol Cell Physiol. 2001 Jul;281(1):C46-54.
2	Long-term treatment with a specific Rho-kinase inhibitor suppresses cardiac allograft vasculopathy in mice. Circ Res. 2004 Jan 9;94(1):46-52.