Details of the Drug

General Information of Drug (ID: DMYH2PU)

Drug Name
TIBENELAST
Synonyms LY-186655 (sodium salt); Tibenelast; 5,6-Diethoxybenzothiophene-2-carboxylic acid
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 266.31
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H14O4S
IUPAC Name
5,6-diethoxy-1-benzothiophene-2-carboxylic acid
Canonical SMILES
CCOC1=C(C=C2C(=C1)C=C(S2)C(=O)O)OCC
InChI
InChI=1S/C13H14O4S/c1-3-16-9-5-8-6-12(13(14)15)18-11(8)7-10(9)17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKey
PDUXMHXBBXXJFQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59913
CAS Number
97852-72-7
TTD ID
D0X1EX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase (PDE) TTUST1O NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800000078)
2 Effect of tibenelast (a phosphodiesterase inhibitor) and theophylline on isoproterenol-stimulated heart rate, cyclic AMP and norepinephrine levels. Pharmacology. 1993;46(3):142-7.