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

General Information of Drug (ID: DR0457)
Drug Name
NOVA-63035
Synonyms
Dexamethasone 21-palmitate; Dexamethasone palmitate (JAN); Dexamethasone palmitate [JAN]; Limethason; Limethasone; dexamethasone palmitate; 14899-36-6; 601XWN7060; 9-Fluoro-11,17-dihydroxy-16-methyl-21-((1-oxohexadecyl)oxy)pregna-1,4-diene-3,20-dione (11beta,16alpha)-; BRN 6031847; Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-((1-oxohexadecyl)oxy)-, (11beta,16alpha)-; Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, 21-palmitate; UNII-601XWN7060
Indication Choroidal neovascularization [ICD11: 9B76] Phase 1/2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 630.9 Topological Polar Surface Area 101
Heavy Atom Count 45 Rotatable Bond Count 18
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
63044
ChEBI ID
CHEBI:31471
CAS Number
14899-36-6
TTD Drug ID
D07MME
Formula
C38H59FO6
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)O
InChI
1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31+,32+,35+,36+,37+,38+/m1/s1
InChIKey
WDPYZTKOEFDTCU-WDJQFAPHSA-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
11-dehydrodexamethasone DM000801 N. A. Reduction - Reduction 1 [2]
6alpha-hydroxydexamethasone DM000803
10386732
Oxidation - Aliphatic hydroxylation 1 [4]
6beta-hydroxydexamethasone DM000804
63050
Oxidation - Aliphatic hydroxylation 1 [4]
Dexamethasone DM000802
5743
Reduction - Reduction 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006143 NOVA-63035 11-dehydrodexamethasone Reduction - Reduction HSD11B2 [2]
MR006145 NOVA-63035 6alpha-Hydroxydexamethasone Oxidation - Aliphatic hydroxylation CYP3A4 [4]
MR006146 NOVA-63035 6beta-Hydroxydexamethasone Oxidation - Aliphatic hydroxylation CYP3A4 [4]
MR006144 11-dehydrodexamethasone Dexamethasone Reduction - Reduction HSD11B2 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Corticosteroid 11-beta-dehydrogenase 2 (HSD11B2) DME0419 Homo sapiens
DHI2_HUMAN
1.1.1.B40
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 Clinical pipeline report, company report or official report of Santen Pharmaceutical.
2 Metabolism of dexamethasone in the human kidney: nicotinamide adenine dinucleotide-dependent 11beta-reduction J Clin Endocrinol Metab. 1997 May;82(5):1598-602. doi: 10.1210/jcem.82.5.3936.
3 Cytotoxicity of chloroacetanilide herbicide alachlor in HepG2 cells independent of CYP3A4 and CYP3A7. Food Chem Toxicol. 2007 May;45(5):871-7.
4 Dexamethasone metabolism by human liver in vitro. Metabolite identification and inhibition of 6-hydroxylation

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