Ombrabulin

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

Identification

Name
Ombrabulin
Accession Number
DB12882
Description

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
Thumb
Weight
Average: 402.447
Monoisotopic: 402.179086565
Chemical Formula
C21H26N2O6
Synonyms
Not Available
External IDs
  • AC7700
  • AVE-8062
  • AVE8062

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

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

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
PubChem Compound
6918405
PubChem Substance
347829037
ChemSpider
5293602
BindingDB
50147363
ChEMBL
CHEMBL572284
ZINC
ZINC000001892617
Wikipedia
Ombrabulin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentSarcomas1
2CompletedTreatmentNon-Small Cell Lung Carcinoma (NSCLC)1
2CompletedTreatmentRecurrent Ovarian Cancer1
1CompletedTreatmentAdvanced Neoplastic Disease1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentNeoplasms1
1CompletedTreatmentNeoplasms Malignant / Neoplasms, Malignant4
1CompletedTreatmentTumors, Solid1

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 Solubility0.0214 mg/mLALOGPS
logP1.67ALOGPS
logP1.52ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)7.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.27 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity111.63 m3·mol-1ChemAxon
Polarizability42.01 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 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

Drug created on October 20, 2016 18:59 / Updated on June 12, 2020 10:53

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