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

General Information of Drug (ID: DR0715)
Drug Name
BRN-3122594
Synonyms
FLUOCORTOLONE; Flucortolone; Fluocortolon; Fluocortolona [INN-Spanish]; Fluocortolone [USAN:INN:BAN]; Fluocortolonum [INN-Latin]; Fluorcortolone; Fluorocortolone; SH 742; Ultralan oral; 152-97-6; 6-alpha-Fluoro-16-alpha-methyl-1-dehydrocorticosterone; 6-alpha-Fluoro-16-alpha-methylpregna-1,4-diene-11-beta,21-diol-3,20-dione; 65VXC1MH0J; 6alpha-Fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione; BRN 3122594; EINECS 205-811-5; UNII-65VXC1MH0J
Indication Haemorrhoid [ICD11: DB60] Phase 1/2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 376.5 Topological Polar Surface Area 74.6
Heavy Atom Count 27 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
9053
ChEBI ID
CHEBI:135581
CAS Number
152-97-6
Formula
C22H29FO4
Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1C(=O)CO)C)O)C)F
InChI
1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1
InChIKey
GAKMQHDJQHZUTJ-ULHLPKEOSA-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
Alpha-keto acid 4a DM005694 N. A. Unclear 1 [2] , [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006076 BRN-3122594 Alpha-keto acid 4a Unclear CYP3A4 [2], [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT03757078) Study to Find Out How Symptoms Severity Changes During the Standard Course of Treatment With the Cream Relief Pro and Suppositories Relief Pro (Active Ingredients Are Fluocortolone + Lidocaine) in Patients Suffering From Twisted and Bulging Veins in the Rectal Area (Acute Hemorrhoids).
2 Regulation of drug-metabolizing cytochrome P450 enzymes by glucocorticoids. Drug Metab Rev. 2010 Nov;42(4):621-35.
3 [Synthesis of Butyl 6alpha-Fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxo-1,4-pregnadien-21-oate (Fluocortin Butylester) (author's transl)]

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.