NAV

Combretastatin

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

Identification

Generic Name
Combretastatin
DrugBank Accession Number
DB12596
Background

Combretastatin has been investigated for the treatment of Anaplastic Thyroid Cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 334.368
Monoisotopic: 334.141638428
Chemical Formula
C18H22O6
Synonyms
Not Available
External IDs
  • NSC-348103
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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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Combretastatin is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Combretastatin is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Combretastatin is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Combretastatin is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Combretastatin is combined with Bupivacaine.
Food Interactions
Not Available

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
Methoxyphenols / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Secondary alcohols / Hydrocarbon derivatives / Aromatic alcohols
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Anisole / Aromatic alcohol / Aromatic homomonocyclic compound / Benzenoid / Ether / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7O62J06F18
CAS number
82855-09-2
InChI Key
LGZKGOGODCLQHG-CYBMUJFWSA-N
InChI
InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1
IUPAC Name
5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol
SMILES
COC1=CC=C(C[C@@H](O)C2=CC(OC)=C(OC)C(OC)=C2)C=C1O

References

General References
Not Available
PubChem Compound
9895264
PubChem Substance
347828814
ChemSpider
8070931
ChEMBL
CHEMBL246600
ZINC
ZINC000001607492
Wikipedia
Combretastatin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3WithdrawnTreatmentAnaplastic Thyroid Cancer1
2CompletedTreatmentNeuroendocrine Tumors1
2CompletedTreatmentPolypoidal Choroidal Vasculopathy (PCV)1
2, 3TerminatedTreatmentAnaplastic Thyroid Cancer1
2, 3TerminatedTreatmentPlatinum-resistant Ovarian Cancer1

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 Solubility0.0545 mg/mLALOGPS
logP2.23ALOGPS
logP2.34Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.99Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area77.38 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity89.75 m3·mol-1Chemaxon
Polarizability34.18 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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-0901000000-03c621320168716f853a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gbi-0916000000-a206ba224fd55d0db3b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-0109000000-9ec83915bad8d9d4e220
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0frb-0923000000-93e3dcd3a54a16bf81d4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-015j-0494000000-ded074375a7823dea480
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0891000000-042447a09ff21bfd0b1c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007d-0961000000-39dc21e7e292e03642f2
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]-205.5910216
predicted
DarkChem Lite v0.1.0
[M-H]-175.44176
predicted
DeepCCS 1.0 (2019)
[M+H]+204.3080216
predicted
DarkChem Lite v0.1.0
[M+H]+177.79977
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.5280216
predicted
DarkChem Lite v0.1.0
[M+Na]+184.88136
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:06 / Updated at June 12, 2020 16:53