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]
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
ChEBI ID
CHEMBL1233300
CAS Number
105628-72-6
UNII
EYH4AU7P63
DrugBank ID
DB04707
TTD ID
D0L1UK
VARIDT ID
DR00804
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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 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) 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.