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

Identification

Generic Name
ENMD-1198
DrugBank Accession Number
DB05959
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 311.425
Monoisotopic: 311.188529049
Chemical Formula
C20H25NO2
Synonyms
Not Available
External IDs
  • IRC-110160

Pharmacology

Indication

Investigated for use/treatment in cancer/tumors (unspecified) and solid tumors.

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action

ENMD-1198, a new chemical entity (NCE) based on a modified chemical structure of 2-methoxyestradiol (2ME2), is designed to decrease metabolism while retaining 2ME2's multiple mechanisms of action, including inducing apoptosis, disrupting microtubules, and inhibiting HIF-1 alpha. In preclinical studies, ENMD-1198 has been shown to be an orally active, antimitotic agent that leads to arrest of cell division and apoptosis in tumor cells. It also exerts antiangiogenic activity that further contributes to its overall antitumor effects.

TargetActionsOrganism
UTumor necrosis factor receptor superfamily member 11ANot AvailableHumans
UHypoxia-inducible factor 1-alphaNot AvailableHumans
USignal transducer and activator of transcription 3Not AvailableHumans
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
Adverseeffects
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Estrane steroids
Direct Parent
Estrane steroids
Alternative Parents
Phenanthrenes and derivatives / Naphthalenecarboxamides / Tetralins / Anisoles / Alkyl aryl ethers / Primary carboxylic acid amides / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
2-naphthalenecarboxamide / 2-naphthalenecarboxylic acid or derivatives / Alkyl aryl ether / Anisole / Aromatic homopolycyclic compound / Benzenoid / Carboxamide group / Carboxylic acid derivative / Estrane-skeleton / Ether
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
760O4GJB9O
CAS number
864668-87-1
InChI Key
YQJWOUQGXATDAE-ACNBBOPNSA-N
InChI
InChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)/t13-,14+,17-,20-/m0/s1
IUPAC Name
(1S,10S,11S,15R)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,13-tetraene-5-carboxamide
SMILES
COC1=C(C=C2CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3C2=C1)C(N)=O

References

General References
Not Available
ChemSpider
9658574
ChEMBL
CHEMBL1080759
ZINC
ZINC000043128345

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 Solubility0.00021 mg/mLALOGPS
logP4.12ALOGPS
logP3.61ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)13.89ChemAxon
pKa (Strongest Basic)-0.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.07 m3·mol-1ChemAxon
Polarizability36.23 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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tumor necrosis factor-activated receptor activity
Specific Function
Receptor for TNFSF11/RANKL/TRANCE/OPGL; essential for RANKL-mediated osteoclastogenesis. Involved in the regulation of interactions between T-cells and dendritic cells.
Gene Name
TNFRSF11A
Uniprot ID
Q9Y6Q6
Uniprot Name
Tumor necrosis factor receptor superfamily member 11A
Molecular Weight
66033.365 Da
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Functions as a master transcriptional regulator of the adaptive response to hypoxia. Under hypoxic conditions, activates the transcription of over 40 genes, including erythropoietin, glucose transp...
Gene Name
HIF1A
Uniprot ID
Q16665
Uniprot Name
Hypoxia-inducible factor 1-alpha
Molecular Weight
92669.595 Da
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcriptional activator activity, rna polymerase ii transcription regulatory region sequence-specific binding
Specific Function
Signal transducer and transcription activator that mediates cellular responses to interleukins, KITLG/SCF and other growth factors. May mediate cellular responses to activated FGFR1, FGFR2, FGFR3 a...
Gene Name
STAT3
Uniprot ID
P40763
Uniprot Name
Signal transducer and activator of transcription 3
Molecular Weight
88067.215 Da

Drug created at November 18, 2007 18:29 / Updated at June 12, 2020 16:52