Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0203)
Drug Name
Beraprost
Synonyms
Beraprost [USAN:INN]; Beraprostum; Beraprostum [INN-Latin]; MDL-201229; ML-1229; beraprost; (+-)-(1R,2R,3aS,8bS)-2,3,3a,8b-Tetrahydro-2-hydroxy-1-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butyric acid; 2-Hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta(b)benzofuran-5-butanoic acid; 88430-50-6; AC1OCEUA; CHEBI:135633; CHEMBL1207745; CTPOHARTNNSRSR-APJZLKAGSA-N; DTXSID7049136; SCHEMBL16904620; SCHEMBL34593
Indication Influenza virus infection [ICD11: 1E30] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 398.5 Topological Polar Surface Area 87
Heavy Atom Count 29 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
6917951
ChEBI ID
CHEBI:135633
CAS Number
88430-50-6
Formula
C24H30O5
Canonical SMILES
CC#CCC(C)C(C=CC1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)O)O)O
InChI
1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1
InChIKey
CTPOHARTNNSRSR-APJZLKAGSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Beraprost M1 PDM007361 N. A. Conjugation - Glycine conjugation 1 Human
Beraprost M2 PDM007362 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
Beraprost M3 PDM007363 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
Beraprost M4 PDM007364 N. A. Conjugation - O-Glucuronidation of aliphatic acid 1 Human
Beraprost M5 PDM007365 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
Beraprost M6 PDM007366 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
Beraprost M7 PDM007367 N. A. Conjugation - Carnitine conjugation 1 Human
Beraprost M8 PDM007368 N. A. Oxidation - beta-Oxidation of carboxylic acid 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT03431649) Efficacy of Beraprost in Lowering Pulmonary Arterial Pressure in Children.
2 Evaluation of drug-drug interaction potential of beraprost sodium mediated by P450 in vitro. Yakugaku Zasshi. 2008 Oct;128(10):1459-65.

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