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]
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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]

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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

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)

MEA Detail

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.