Details of the Drug

General Information of Drug (ID: DM0OEQJ)

Drug Name
(Z)-2'-des-methyl sulindac sulfide
Synonyms CHEMBL561959; SCHEMBL2697270; BDBM50293599; ZINC43075511; (Z)-2''-des-methyl sulindac sulfide
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) 326.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H15FO2S
IUPAC Name
2-[(3Z)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
Canonical SMILES
CSC1=CC=C(C=C1)/C=C\\2/C=C(C3=C2C=CC(=C3)F)CC(=O)O
InChI
InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8-
InChIKey
NEQPIGQSLNSVDO-JYRVWZFOSA-N
Cross-matching ID
PubChem CID
44224199
TTD ID
D0D6UC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The influence of double bond geometry in the inhibition of cyclooxygenases by sulindac derivatives. Bioorg Med Chem Lett. 2009 Jun 15;19(12):3271-4.