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

General Information of Drug (ID: DR4421)
Drug Name
ETIPREDNOL DICLOACETATE
Synonyms BNP-166; Cronaze (Ivax); Ethinase (Ivax); Etiprednol dicloacetate < USAN; Respicort (Ivax); (11beta,17alpha)-17-(2,2-Dichloroacetoxy)-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylic acid ethyl ester
Indication Rheumatoid arthritis [ICD11: FA20] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 485.4 Topological Polar Surface Area 89.9
Heavy Atom Count 32 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
9935073
ChEBI ID
CHEBI:135783
CAS Number
199331-40-3
TTD Drug ID
D0OR8W
Formula
C24H30Cl2O6
Canonical SMILES
CCOC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)C(Cl)Cl
InChI
InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1
InChIKey
QAIOVDNCIZSSSF-RFAJLIJZSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Carboxyl metabolite DM017352 N. A. Unclear - Unclear 1 [2]
Hydroxyl metabolite DM017353 N. A. Unclear - Unclear 1 [2]
Delta1-Cortienic acid DM016149
53384897
Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008462 ETIPREDNOL DICLOACETATE Carboxyl metabolite Unclear - Unclear ES [2]
MR008464 ETIPREDNOL DICLOACETATE Hydroxyl metabolite Unclear - Unclear ES [2]
MR008463 Carboxyl metabolite Delta1-Cortienic acid Unclear - Unclear Unclear [2]
MR008465 Hydroxyl metabolite Delta1-Cortienic acid Unclear - Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Esterases (ES) DMEN229 Homo sapiens Not Available Not Available [2]
References
1 ClinicalTrials.gov (NCT00035503) Multicenter Trial For Patients With Acute Crohn's Disease. U.S. National Institutes of Health.
2 Identification of esterase involved in the metabolism of two corticosteroid soft drugs. Biochem Pharmacol. 2017 Mar 1;127:82-89.

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