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]
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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

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]

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Molecular Interaction Atlas (MIA)

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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.