NAV

Combretastatin A4

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

Identification

Generic Name
Combretastatin A4
DrugBank Accession Number
DB14680
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 316.353
Monoisotopic: 316.131073744
Chemical Formula
C18H20O5
Synonyms
  • 2'-deoxycombretastatin A1
  • CA4
  • Combrestatin A4
  • Combretastatin 4
  • Combretastatin A-4
  • PHENOL, 2-METHOXY-5-(2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL)-, (Z)-
External IDs
  • NSC-613729
  • NSC-817373
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 A4 is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Combretastatin A4 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Combretastatin A4 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Combretastatin A4 is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Combretastatin A4 is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
16U6OP69RQ
CAS number
117048-59-6
InChI Key
HVXBOLULGPECHP-WAYWQWQTSA-N
InChI
InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
IUPAC Name
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
SMILES
COC1=CC=C(\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C=C1O

References

General References
Not Available
ChemSpider
4508364
BindingDB
50005480
ChEBI
181391
ChEMBL
CHEMBL67
ZINC
ZINC000013452167
PDBe Ligand
7BA
Wikipedia
Combretastatin_A-4
PDB Entries
5lyj

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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 Solubility0.00977 mg/mLALOGPS
logP3.32ALOGPS
logP3.38Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.84Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.15 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity89.35 m3·mol-1Chemaxon
Polarizability33.8 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/MSsplash10-00kr-0093000000-86edd42a20ceac3eddfd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-cc3ad6e093811850cd2d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0093000000-a13671e565288aaa5052
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0091000000-445ee0ca7a453ccd3de1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-3890000000-67c681b0cf93adac4fa4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-1190000000-73cbc40d4c511d830dc7
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]-191.7826456
predicted
DarkChem Lite v0.1.0
[M+H]+191.0856456
predicted
DarkChem Lite v0.1.0
[M+Na]+191.9836456
predicted
DarkChem Lite v0.1.0

Drug created at September 05, 2018 17:22 / Updated at July 18, 2023 22:57