Ombrabulin

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
Weight
Average: 402.447
Monoisotopic: 402.179086565
Chemical Formula
C21H26N2O6
Synonyms
  • Ombrabulin
External IDs
  • AC7700
  • AVE-8062
  • AVE8062

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.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Ombrabulin hydrochlorideKXZ9NDO6H0253426-24-3UQNRTPFLTRZEIM-MRWUDIQNSA-N

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
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 Cancer (NSCLC)1
2CompletedTreatmentRecurrent Ovarian Cancer1
1CompletedTreatmentAdvanced Neoplastic Disease1
1CompletedTreatmentAdvanced Solid Tumors1

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/MSsplash10-0uxr-0019400000-05c7fdf58f8f05c9ec85
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01xx-2009000000-bf063500c55b94a84386
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-2039100000-0a713dc85bbc3cca3305
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-2029000000-ac581b2f3daa39106dc6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-4359100000-b794bf44fc4a0bf6145f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-5079000000-bb34947a7821f8b31807
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]-196.17311
predicted
DeepCCS 1.0 (2019)
[M+H]+198.53111
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.782
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:59 / Updated at September 28, 2023 05:47