Details of the Drug

General Information of Drug (ID: DM79MI4)

Drug Name
E-6087
Synonyms E-6231 ((R)-(+)-isomer); E-6232 ((S)-(-)-isomer); Rac-4-[5-(2,4-Difluorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 405.3
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C16H12F5N3O2S
IUPAC Name
4-[3-(2,4-difluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
Canonical SMILES
C1C(N(N=C1C(F)(F)F)C2=CC=C(C=C2)S(=O)(=O)N)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C16H12F5N3O2S/c17-9-1-6-12(13(18)7-9)14-8-15(16(19,20)21)23-24(14)10-2-4-11(5-3-10)27(22,25)26/h1-7,14H,8H2,(H2,22,25,26)
InChIKey
ZZMJXWXXMAAPLI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9953093
CAS Number
251442-94-1
TTD ID
D07RUC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
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
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 800016130)
2 Enantioselective HPLC determination of E-6087, a new COX-2 inhibitor, in human plasma: Validation and pharmacokinetic application. Chirality. 2004 May 15;16(5):302-8.