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Identification
Name3''-(Beta-Chloroethyl)-2'',4''-Dioxo-3, 5''-Spiro-Oxazolidino-4-Deacetoxy-Vinblastine
Accession NumberDB02868  (EXPT01963)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 825.411
Monoisotopic: 824.379001846
Chemical FormulaC46H55ClN5O7
InChI KeyNot Available
InChI
IUPAC Name
SMILES
CC[C@@]1(O)C[C@@H]2C[N@@](C1)CCc1c(nc3ccccc13)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)[C@H]1[C@]3(C[C@@]4(CC)C=CCN5CC[C@@]21[C@@H]45)OC(=O)N(CCCl)C3=O
Mass SpecNot Available
Taxonomy
KingdomNot Available
SuperclassNot Available
ClassNot Available
SubclassNot Available
Direct parentNot Available
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier - 0.8722
Caco-2 permeable + 0.8867
P-glycoprotein substrate Substrate 0.8653
P-glycoprotein inhibitor I Inhibitor 0.6988
P-glycoprotein inhibitor II Inhibitor 0.8007
Renal organic cation transporter Non-inhibitor 0.88
CYP450 2C9 substrate Non-substrate 0.7654
CYP450 2D6 substrate Non-substrate 0.8895
CYP450 3A4 substrate Substrate 0.7913
CYP450 1A2 substrate Non-inhibitor 0.8698
CYP450 2C9 substrate Non-inhibitor 0.7113
CYP450 2D6 substrate Non-inhibitor 0.8468
CYP450 2C19 substrate Non-inhibitor 0.6922
CYP450 3A4 substrate Inhibitor 0.8095
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7418
Ames test Non AMES toxic 0.7576
Carcinogenicity Non-carcinogens 0.8276
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.8843 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9404
hERG inhibition (predictor II) Inhibitor 0.5
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00934ALOGPS
logP5.05ALOGPS
logP5.92ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)14.41ChemAxon
pKa (Strongest Basic)8.88ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area124.98 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity224.53 m3·mol-1ChemAxon
Polarizability90.13 Å3ChemAxon
Number of Rings10ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
HETKAR
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Calmodulin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Calmodulin P62158 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19