Deacetoxyvinzolidine
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Identification
- Generic Name
- Deacetoxyvinzolidine
- DrugBank Accession Number
- DB02868
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 826.419
Monoisotopic: 825.386826878 - Chemical Formula
- C46H56ClN5O7
- Synonyms
- Not Available
- External IDs
- KAR 2
- KAR-2
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCalmodulin Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- 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 / Dialkylarylamines / Anisoles / Aralkylamines / Oxazolidinediones / Alkyl aryl ethers / Piperidines / N-alkylpyrrolidines / Carbamate esters show 17 more
- Substituents
- 1,2-aminoalcohol / 3-alkylindole / Alcohol / Alkyl aryl ether / Alkyl chloride / Alkyl halide / Amine / Amino acid or derivatives / Anisole / Aralkylamine show 40 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6PBV11IO5E
- CAS number
- 165659-77-8
- InChI Key
- NUXKIZBEPYVRKP-RWBWKAGLSA-N
- InChI
- InChI=1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1
- IUPAC Name
- methyl (13S,15R,17S)-13-[(1'R,2R,9'R,12'R,19'S)-4-(2-chloroethyl)-12'-ethyl-5'-methoxy-8'-methyl-3,5-dioxo-8',16'-diazaspiro[1,4-oxazolidine-2,10'-pentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadecane]-2',4',6',13'-tetraen-4'-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
- SMILES
- [H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)(C[C@@]22OC(=O)N(CCCl)C2=O)[C@@]13[H])[C@]1(C[C@H]2CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 157684
- PubChem Substance
- 46504738
- ChemSpider
- 138752
- ZINC
- ZINC000098209070
- PDBe Ligand
- KAR
- PDB Entries
- 1xa5
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00934 mg/mL ALOGPS logP 5.05 ALOGPS logP 5.72 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.41 Chemaxon pKa (Strongest Basic) 8.97 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 127.88 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 226.28 m3·mol-1 Chemaxon Polarizability 89.63 Å3 Chemaxon Number of Rings 10 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - 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 inhibitor Non-inhibitor 0.7113 CYP450 2D6 inhibitor Non-inhibitor 0.8468 CYP450 2C19 inhibitor Non-inhibitor 0.6922 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 275.783 predictedDeepCCS 1.0 (2019) [M+H]+ 277.4042 predictedDeepCCS 1.0 (2019) [M+Na]+ 284.88998 predictedDeepCCS 1.0 (2019)
Targets
![](https://go.drugbank.com/assets/locked/DrugTargets2-682eb846d210ae4bf33ca03febccfb57bb1c61318e699b729e5df4dfab2c5b67.png)
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1. DetailsCalmodulin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Titin binding
- Specific Function
- Calmodulin mediates the control of a large number of enzymes, ion channels, aquaporins and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number...
- Gene Name
- CALM1
- Uniprot ID
- P0DP23
- Uniprot Name
- Calmodulin
- Molecular Weight
- 16837.47 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52