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

Topological Polar Surface Area (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: CHEBI:31471
CAS Number: 14899-36-6
TTD ID: D07MME
INTEDE ID: DR0457

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]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of Santen Pharmaceutical.
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13	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 622).
14	Suppression of adrenal function by low-dose prednisone: assessment with 24-hour urinary steroid hormone profiles--a review of five cases. Altern Med Rev. 2006 Mar;11(1):40-6.
15	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007199)
16	Use of the steroid derivative RPR 106541 in combination with site-directed mutagenesis for enhanced cytochrome P-450 3A4 structure/function analysis. J Pharmacol Exp Ther. 1999 Aug;290(2):594-602.
17	Direct activation of GABAA receptors by loreclezole, an anticonvulsant drug with selectivity for the beta-subunit. Neuropharmacology. 1996;35(12):1753-60.
18	The effect of six months treatment with a 100 mg daily dose of dehydroepiandrosterone (DHEA) on circulating sex steroids, body composition and muscle strength in age-advanced men and women. Clin Endocrinol (Oxf). 1998 Oct;49(4):421-32.
19	Flavone and isoflavone phytoestrogens are agonists of estrogen-related receptors. Mol Cancer Res. 2003 Nov;1(13):981-91.