Details of the Drug

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
ChEBI ID
CHEMBL8846
CAS Number
69425-13-4
TTD ID
D00GBX
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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]
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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.