Details of the Drug

General Information of Drug (ID: DMCMT4V)

Drug Name
Dexamethasone palmitate
Synonyms
Cortiject; Dexamethasone palmitate, Novagali; NOVA-22026; NOVA-22032; NOVA-63035; Corticosteroid therapy (ophthalmic emulsion, Novasorb), Novagali; Retinopathy therapy (ophthalmic emulsion, Novasorb), Novagali
Indication
Disease Entry ICD 11 Status REF
Choroidal neovascularization 9B76 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 630.9
Logarithm of the Partition Coefficient (xlogp) 9.8
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C38H59FO6
IUPAC Name
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O
InChI
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
Cross-matching ID
PubChem CID
63044
ChEBI ID
CHEMBL31471
CAS Number
14899-36-6
TTD ID
D07MME
INTEDE ID
DR0457
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen-related receptor-alpha (ESRRA) TTPNQAC ERR1_HUMAN Agonist [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Choroidal neovascularization
ICD Disease Classification 9B76
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Estrogen-related receptor-alpha (ESRRA) DTT ESRRA 9.34E-01 1.47E-02 0.06
Estrogen-related receptor-alpha (ESRRA) DTT ESRRA 2.09E-01 -0.07 -0.62
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 4.66E-01 4.25E-02 1.20E-01
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 4.75E-01 5.15E-02 3.64E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Santen Pharmaceutical.
2 Dexamethasone treatment in childhood bacterial meningitis in Malawi: a randomised controlled trial. Lancet. 2002 Jul 20;360(9328):211-8.
3 Cytotoxicity of chloroacetanilide herbicide alachlor in HepG2 cells independent of CYP3A4 and CYP3A7. Food Chem Toxicol. 2007 May;45(5):871-7.