General Information of Drug (ID: DMLI4RF)

Drug Name
Prifelone
Synonyms
Prifelone; Prifelonum [INN-Latin]; Prifelone [USAN:INN]; Prifelona [INN-Spanish]; R-830; S-16820; UNII-0414BW860U; R-830T; BRN 3620438; CHEMBL8846; 69425-13-4; R 830; 3,5-Di-tert-butyl-4-hydroxyphenyl 2-thienyl ketone; 0414BW860U; (3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-thienylmethanone; Prifelonum; Prifelona; Methanone, (3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-thienyl-; Butafen; C19H24O2S; Prifelone (USAN/INN); AC1L2GQY; SCHEMBL42678; 5-18-02-00065 (Beilstein Handbook Reference); ZINC1977; DTXSID90219583; BDBM50012780
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): 1 Molecular Weight (mw) 316.5
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H24O2S
IUPAC Name
(3,5-ditert-butyl-4-hydroxyphenyl)-thiophen-2-ylmethanone
Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C2=CC=CS2
InChI
InChI=1S/C19H24O2S/c1-18(2,3)13-10-12(16(20)15-8-7-9-22-15)11-14(17(13)21)19(4,5)6/h7-11,21H,1-6H3
InChIKey
WAAVMZLJRXYRMA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71751
CAS Number
69425-13-4
TTD ID
D00GBX

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 Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.