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

General Information of Drug (ID: DR3022)
Drug Name
RPR-106541
Synonyms .
Indication Asthma [ICD11: CA23] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 456.6 Topological Polar Surface Area 81.1
Heavy Atom Count 31 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
9846880
CAS Number
159001-35-1
TTD Drug ID
D09UGP
Formula
C24H34F2O4S
Canonical SMILES
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)CC[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)SC)C)O)F)C)F
InChI
InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKey
QGBIFMJAQARMNQ-QISPFCDLSA-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
R-sulfoxide diastereomers DM018151 N. A. Unclear - Unclear 1 [2]
S-sulfoxide diastereomers DM018152 N. A. Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010075 RPR-106541 R-sulfoxide diastereomers Unclear - Unclear CYP3A4 [2]
MR010076 RPR-106541 S-sulfoxide diastereomers Unclear - Unclear CYP3A4 [2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007341)
2 Use of the steroid derivative RPR 106541 in combination with site-directed mutagenesis for enhanced cytochrome P-450 3A4 structure/function analysis

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