NAV

Melengestrol acetate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Melengestrol acetate
DrugBank Accession Number
DB14659
Background

A 6-methyl progesterone acetate with reported glucocorticoid activity and effect on estrus.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 396.527
Monoisotopic: 396.23005951
Chemical Formula
C25H32O4
Synonyms
  • Melengestrol acetate
External IDs
  • BDH 1921
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
AbemaciclibThe metabolism of Abemaciclib can be increased when combined with Melengestrol acetate.
AcalabrutinibThe metabolism of Acalabrutinib can be increased when combined with Melengestrol acetate.
AcarboseThe risk or severity of hyperglycemia can be increased when Melengestrol acetate is combined with Acarbose.
AceclofenacThe risk or severity of gastrointestinal irritation can be increased when Melengestrol acetate is combined with Aceclofenac.
AcemetacinThe risk or severity of gastrointestinal irritation can be increased when Melengestrol acetate is combined with Acemetacin.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Pregnane steroids
Direct Parent
Gluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
Steroid esters / 20-oxosteroids / 3-oxosteroids / Cyclohexenones / Alpha-acyloxy ketones / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives
Substituents
20-oxosteroid / 3-oxosteroid / Aliphatic homopolycyclic compound / Alpha-acyloxy ketone / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Cyclohexenone / Hydrocarbon derivative
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
corticosteroid hormone (CHEBI:34831)
Affected organisms
Not Available

Chemical Identifiers

UNII
4W5HDS3936
CAS number
2919-66-6
InChI Key
UDKABVSQKJNZBH-DWNQPYOZSA-N
InChI
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
IUPAC Name
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-2-methylidene-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
SMILES
[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C

References

General References
Not Available
KEGG Drug
D04900
KEGG Compound
C14642
ChemSpider
219803
ChEBI
34831
ChEMBL
CHEMBL1328968
ZINC
ZINC000004216828
Wikipedia
Melengestrol_acetate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00147 mg/mLALOGPS
logP3.87ALOGPS
logP3.82Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)17.54Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area60.44 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity112.83 m3·mol-1Chemaxon
Polarizability44.82 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-004i-2972000000-5cdabcb5420a9b878de7
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00g0-2690000000-d7aa594821595c223152
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0009000000-5dd8ada9cd90c5a937ac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-9004000000-496fb9d8388fc0cc3826
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6u-0296000000-6d09f8d2b0ebdb0dcc9a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9003000000-fd638e8dea9295601ab5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-c4b4423199313d41bb4c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0590000000-d65fffb8ab04825080e2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.2399394
predicted
DarkChem Lite v0.1.0
[M-H]-207.9628394
predicted
DarkChem Lite v0.1.0
[M-H]-198.07152
predicted
DeepCCS 1.0 (2019)
[M+H]+208.5422394
predicted
DarkChem Lite v0.1.0
[M+H]+209.0378394
predicted
DarkChem Lite v0.1.0
[M+H]+199.96693
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.3560394
predicted
DarkChem Lite v0.1.0
[M+Na]+208.2986394
predicted
DarkChem Lite v0.1.0
[M+Na]+206.62473
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 3A4
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inducer
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Dvorak Z, Pavek P: Regulation of drug-metabolizing cytochrome P450 enzymes by glucocorticoids. Drug Metab Rev. 2010 Nov;42(4):621-35. doi: 10.3109/03602532.2010.484462. [Article]
Details2. Cytochrome P450 3A5
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inducer
General Function
Oxygen binding
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
Gene Name
CYP3A5
Uniprot ID
P20815
Uniprot Name
Cytochrome P450 3A5
Molecular Weight
57108.065 Da
References
  1. Dvorak Z, Pavek P: Regulation of drug-metabolizing cytochrome P450 enzymes by glucocorticoids. Drug Metab Rev. 2010 Nov;42(4):621-35. doi: 10.3109/03602532.2010.484462. [Article]

Drug created at September 03, 2018 03:36 / Updated at February 21, 2021 18:54