This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Ombrabulin
- DrugBank Accession Number
- DB12882
- Background
Ombrabulin has been used in trials studying the treatment of Sarcoma, Neoplasms, Solid Tumor, Neoplasms, Malignant, and Advanced Solid Tumors, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Ombrabulin (DB12882)
- Weight
- Average: 402.447
Monoisotopic: 402.179086565 - Chemical Formula
- C21H26N2O6
- Synonyms
- Ombrabulin
- External IDs
- AC7700
- AVE-8062
- AVE8062
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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
Products
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- Product Ingredients
Ingredient UNII CAS InChI Key Ombrabulin Hydrochloride KXZ9NDO6H0 253426-24-3 Not applicable
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- Sub Class
- Not Available
- Direct Parent
- Stilbenes
- Alternative Parents
- Serine and derivatives / Alpha amino acid amides / Anilides / Methoxyanilines / Styrenes / Phenoxy compounds / N-arylamides / Anisoles / Methoxybenzenes / Alkyl aryl ethers show 7 more
- Substituents
- Alcohol / Alkyl aryl ether / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Anilide / Anisole / Aromatic homomonocyclic compound / Benzenoid show 24 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 82JB1524Q6
- CAS number
- 181816-48-8
- InChI Key
- IXWNTLSTOZFSCM-YVACAVLKSA-N
- InChI
- InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-hydroxy-N-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}propanamide
- SMILES
- COC1=CC=C(\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)[C@@H](N)CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918405
- PubChem Substance
- 347829037
- ChemSpider
- 5293602
- BindingDB
- 50147363
- ChEMBL
- CHEMBL572284
- ZINC
- ZINC000001892617
- Wikipedia
- Ombrabulin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Sarcomas 1 2 Completed Treatment Non-Small Cell Lung Cancer (NSCLC) 1 2 Completed Treatment Recurrent Ovarian Cancer 1 1 Completed Treatment Advanced Neoplastic Disease 1 1 Completed Treatment Advanced Solid Tumors 1 1 Completed Treatment Malignant Neoplasm 4 1 Completed Treatment Neoplasm 1 1 Completed Treatment Solid Tumors 1
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
Property Value Source Water Solubility 0.0214 mg/mL ALOGPS logP 1.67 ALOGPS logP 1.52 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 11.8 Chemaxon pKa (Strongest Basic) 7.69 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.27 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 111.63 m3·mol-1 Chemaxon Polarizability 42.01 Å3 Chemaxon Number of Rings 2 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 00:59 / Updated at December 13, 2022 10:46