Details of the Drug

General Information of Drug (ID: DMPZS7U)

Drug Name
Oxyphenbutazone
Synonyms Tandearil
Indication
Disease Entry ICD 11 Status REF
Arthritis FA20 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 324.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 35.232 micromolar/kg/day [2]
Chemical Identifiers
Formula
C19H20N2O3
IUPAC Name
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
Canonical SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
InChIKey
HFHZKZSRXITVMK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4641
ChEBI ID
CHEBI:76258
CAS Number
129-20-4
DrugBank ID
DB03585
TTD ID
D06ZPS
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serum albumin (ALB) TTFNGC9 ALBU_HUMAN Modulator [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Heat shock factor protein 1 (HSF1) OTYNJ4KP HSF1_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arthritis
ICD Disease Classification FA20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serum albumin (ALB) DTT ALB 7.92E-01 -0.07 -0.44
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
3 Effect of albumin conformation on binding of phenylbutazone and oxyphenbutazone to human serum albumin. J Pharm Sci. 1982 Feb;71(2):241-4.
4 A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium. Chem Res Toxicol. 2021 Jul 19;34(7):1721-1737. doi: 10.1021/acs.chemrestox.0c00510. Epub 2021 Jun 25.