Details of the Drug

General Information of Drug (ID: DM1GKTS)

Drug Name
SR-26831
Synonyms
SR 26831; AC1L30OS; ((5-(2-Chlorobenzyl-2-tert-butyloxycarbonyl))-4,5,6,7-tetrahydrothieno(3,2-c)pyridine)-N-oxide; Thieno(3,2-c)pyridinium, 5-((2-chlorophenyl)methyl)-2-(2,2-dimethyl-1-oxopropoxy)-4,5,6,7-tetrahydro-5-hydroxy-; [5-[(2-chlorophenyl)methyl]-5-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium-2-yl] 2,2-dimethylpropanoate
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 380.9
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H23ClNO3S+
IUPAC Name
[5-[(2-chlorophenyl)methyl]-5-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium-2-yl] 2,2-dimethylpropanoate
Canonical SMILES
CC(C)(C)C(=O)OC1=CC2=C(S1)CC[N+](C2)(CC3=CC=CC=C3Cl)O
InChI
InChI=1S/C19H23ClNO3S/c1-19(2,3)18(22)24-17-10-14-12-21(23,9-8-16(14)25-17)11-13-6-4-5-7-15(13)20/h4-7,10,23H,8-9,11-12H2,1-3H3/q+1
InChIKey
AZEZNHVYMHQRRH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
132270
CAS Number
139995-67-8
TTD ID
D03GII

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutrophil elastase (NE) TTPLTSQ ELNE_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Rheumatoid arthritis
ICD Disease Classification FA20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neutrophil elastase (NE) DTT ELANE 2.35E-01 -0.55 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001260)
2 Biochemical and pharmacological activities of SR 26831, a potent and selective elastase inhibitor. J Pharmacol Exp Ther. 1992 Feb;260(2):809-16.