NAV

Vinblastine N-oxide

Identification

Generic Name
Vinblastine N-oxide
DrugBank Accession Number
DB17390
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 826.988
Monoisotopic: 826.415294084
Chemical Formula
C46H58N4O10
Synonyms
  • Vinblastine N-oxide
External IDs
  • CPD 100
  • CPD-100
  • CPD100
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Pharmacology

Indication

Not Available

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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
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Not Available

Interactions

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Not Available
Food Interactions
Not Available

Products

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Active Moieties
NameKindUNIICASInChI Key
Vinblastineprodrug5V9KLZ54CY865-21-4JXLYSJRDGCGARV-CFWMRBGOSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
PN45E4NV2N
CAS number
61936-68-3
InChI Key
JJNRGDILJOBAEK-VXTPCRFLSA-N
InChI
InChI=1S/C46H58N4O10/c1-8-42(54)23-28-24-45(40(52)58-6,36-30(15-20-50(56,25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)57-5)48(4)38-44(31)17-19-49-18-12-16-43(9-2,37(44)49)39(60-27(3)51)46(38,55)41(53)59-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-,50?/m0/s1
IUPAC Name
(13S,15R,17S)-13-[(1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-1-ium-1-olate
SMILES
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@]2([H])C[C@@](O)(CC)C[N+]([O-])(C2)CCC2=C1NC1=C2C=CC=C1)C(=O)OC

References

General References
Not Available
Not Available

Clinical Trials

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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 Solubility0.0063 mg/mLALOGPS
logP3.85ALOGPS
logP3.06Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.87Chemaxon
pKa (Strongest Basic)8.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area173.92 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity224.47 m3·mol-1Chemaxon
Polarizability88.39 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
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at January 04, 2023 19:26 / Updated at February 05, 2024 00:29