Methallenestril

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

Identification

Generic Name
Methallenestril
DrugBank Accession Number
DB13143
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 286.371
Monoisotopic: 286.156894568
Chemical Formula
C18H22O3
Synonyms
  • Metalenestrilo
  • Methallenestril
  • Methallenestrilum

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
AbciximabMethallenestril may decrease the anticoagulant activities of Abciximab.
AceclofenacAceclofenac may increase the thrombogenic activities of Methallenestril.
AcenocoumarolMethallenestril may decrease the anticoagulant activities of Acenocoumarol.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with Methallenestril.
AdalimumabMethallenestril may increase the thrombogenic activities of Adalimumab.
Food Interactions
Not Available

Products

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International/Other Brands
Vallestril

Categories

ATC Codes
G03CC03 — MethallenestrilG03CB03 — Methallenestril
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Anisoles / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alkyl aryl ether / Anisole / Aromatic homopolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Naphthalene
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
XL025389JS
CAS number
517-18-0
InChI Key
KHLJKRBMZVNZOC-MRXNPFEDSA-N
InChI
InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m1/s1
IUPAC Name
(3R)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
SMILES
CC[C@H](C1=CC=C2C=C(OC)C=CC2=C1)C(C)(C)C(O)=O

References

General References
Not Available
PubChem Compound
59084697
PubChem Substance
347829260
ChemSpider
34995295
ZINC
ZINC000000897074
Wikipedia
Methallenestril

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00102 mg/mLALOGPS
logP4.69ALOGPS
logP4.72Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.53Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity83.11 m3·mol-1Chemaxon
Polarizability32.23 Å3Chemaxon
Number of Rings2Chemaxon
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-076u-3490000000-c45d15a8ae7c7e1e2738
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08gv-1490000000-1d39f5c34a3b9712acdc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052u-0090000000-f0965dda91df58369e60
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2940000000-173b0f953c26e330c0f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-58a1ae45e8d4eca680b6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-1000-1910000000-62e674b762e00aaf5951
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-5d29423736e42c250fbf
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]-169.25995
predicted
DeepCCS 1.0 (2019)
[M+H]+171.61795
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.71109
predicted
DeepCCS 1.0 (2019)

Drug created at November 04, 2016 21:36 / Updated at February 21, 2021 18:54