ENMD-1198
Identification
- Generic Name
- ENMD-1198
- DrugBank Accession Number
- DB05959
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- 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.
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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.
Target Actions Organism UTumor necrosis factor receptor superfamily member 11A Not Available Humans UHypoxia-inducible factor 1-alpha Not Available Humans USignal transducer and activator of transcription 3 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 9658574
- ChEMBL
- CHEMBL1080759
- ZINC
- ZINC000043128345
Clinical Trials
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
Property Value Source Water Solubility 0.00021 mg/mL ALOGPS logP 4.12 ALOGPS logP 3.61 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 13.89 Chemaxon pKa (Strongest Basic) -0.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.32 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 93.07 m3·mol-1 Chemaxon Polarizability 36.23 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0096000000-5442de99c3828c130833 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0019000000-4a3def848c5babffbe16 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1059000000-5ea59045e0ebc3b1e160 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0032-3090000000-12d088595f41c0a77ec9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0hfx-4090000000-a8402ee2a96d19f28ae3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2490000000-08317918196071d3da5d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.6514086 predictedDarkChem Lite v0.1.0 [M-H]- 177.51372 predictedDeepCCS 1.0 (2019) [M+H]+ 189.3577086 predictedDarkChem Lite v0.1.0 [M+H]+ 179.90929 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.7775086 predictedDarkChem Lite v0.1.0 [M+Na]+ 185.95372 predictedDeepCCS 1.0 (2019)
Targets
- 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