Anhydrovinblastine

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

Identification

Generic Name
Anhydrovinblastine
DrugBank Accession Number
DB12586
Background

Anhydrovinblastine has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 792.974
Monoisotopic: 792.409814779
Chemical Formula
C46H56N4O8
Synonyms
Not Available
External IDs
  • F-81097

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as vinca alkaloids. These are alkaloids with a dimeric chemical structure composed of an indole nucleus (catharanthine), and a dihydroindole nucleus (vindoline), joined together.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Vinca alkaloids
Sub Class
Not Available
Direct Parent
Vinca alkaloids
Alternative Parents
Carbazoles / 3-alkylindoles / Tricarboxylic acids and derivatives / Dialkylarylamines / Anisoles / Alkyl aryl ethers / Aralkylamines / N-alkylpyrrolidines / Tertiary alcohols / Pyrroles
show 10 more
Substituents
3-alkylindole / Alcohol / Alkyl aryl ether / Amine / Amino acid or derivatives / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5B622U08B3
CAS number
38390-45-3
InChI Key
FFRFGVHNKJYNOV-ZCIMLLHDSA-N
InChI
InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38-,39+,40+,43+,44+,45-,46-/m0/s1
IUPAC Name
methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES
CCC1=C[C@@H]2C[N@](C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC

References

General References
Not Available
PubChem Compound
11104750
PubChem Substance
347828806
ChemSpider
9279888
ZINC
ZINC000095544807
Wikipedia
Vinorelbine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.00781 mg/mLALOGPS
logP4.6ALOGPS
logP4.94Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)10.87Chemaxon
pKa (Strongest Basic)8.78Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area133.87 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity221.74 m3·mol-1Chemaxon
Polarizability87.31 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-0006-0000000900-ceada1e88d89d56b15ab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000001900-42c0cfac08a7b7359794
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4000002900-f6a355167de3c116c918
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000005200-04e8450bd32b5ad61981
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090100300-d674f074fbc267000e9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056u-9060003300-31e47e3db480da34546c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-302.2607134
predicted
DarkChem Lite v0.1.0
[M-H]-266.95804
predicted
DeepCCS 1.0 (2019)
[M+H]+301.4872134
predicted
DarkChem Lite v0.1.0
[M+H]+268.6818
predicted
DeepCCS 1.0 (2019)
[M+Na]+300.9919134
predicted
DarkChem Lite v0.1.0
[M+Na]+275.2546
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:02 / Updated at June 12, 2020 16:53