Tenivastatin

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

Identification

Generic Name
Tenivastatin
DrugBank Accession Number
DB14714
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 436.5815
Monoisotopic: 436.282489012
Chemical Formula
C25H40O6
Synonyms
  • Tenivastatin

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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Tenivastatin sodium2L6JSY5YGL101314-97-0RLWRROYWKHUVKF-OKDJMAGBSA-M

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Medium-chain hydroxy acids and derivatives
Direct Parent
Medium-chain hydroxy acids and derivatives
Alternative Parents
Fatty alcohols / Medium-chain fatty acids / Hydroxy fatty acids / Fatty acid esters / Branched fatty acids / Beta hydroxy acids and derivatives / Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acid esters / Carboxylic acids
show 3 more
Substituents
Alcohol / Aliphatic homopolycyclic compound / Beta-hydroxy acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester
show 10 more
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9L6M5TH46B
CAS number
121009-77-6
InChI Key
XWLXKKNPFMNSFA-HGQWONQESA-N
InChI
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
IUPAC Name
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILES
[H][C@@](O)(CC[C@@]1([H])[C@@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)C(C)(C)CC)[C@]12[H])C[C@@H](O)CC(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0061047
ChemSpider
58263
BindingDB
18375
ChEMBL
CHEMBL1201391
ZINC
ZINC000003833877
PDBe Ligand
SIM
PDB Entries
1hw9 / 4xw2 / 6kjf

Clinical Trials

Clinical Trials
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 Solubility0.0402 mg/mLALOGPS
logP4.22ALOGPS
logP3.79Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)4.21Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area104.06 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity121.18 m3·mol-1Chemaxon
Polarizability49.23 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-7059500000-c243b36c156bda159855
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0967000000-4ef073968fb1077b5bd6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-4900000000-4174af67ee1728517323
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9400000000-5f7c5b03783d1ba4e6f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1593000000-6e1d1be5d6f2ee5eafb4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014u-2169200000-294a455d2d6fdd439ab4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0595-9732000000-7787175eedf2898dbe34
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0967000000-4ef073968fb1077b5bd6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-4900000000-4174af67ee1728517323
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1593000000-6e1d1be5d6f2ee5eafb4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9400000000-5f7c5b03783d1ba4e6f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014u-2169200000-294a455d2d6fdd439ab4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0595-9732000000-7787175eedf2898dbe34
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]-219.6866811
predicted
DarkChem Lite v0.1.0
[M-H]-209.3535
predicted
DeepCCS 1.0 (2019)
[M-H]-219.6866811
predicted
DarkChem Lite v0.1.0
[M-H]-209.3535
predicted
DeepCCS 1.0 (2019)
[M+H]+217.7052811
predicted
DarkChem Lite v0.1.0
[M+H]+211.17839
predicted
DeepCCS 1.0 (2019)
[M+H]+217.7052811
predicted
DarkChem Lite v0.1.0
[M+H]+211.17839
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.7911811
predicted
DarkChem Lite v0.1.0
[M+Na]+216.80818
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.7911811
predicted
DarkChem Lite v0.1.0
[M+Na]+216.80818
predicted
DeepCCS 1.0 (2019)

Drug created at October 11, 2018 22:25 / Updated at February 21, 2021 18:54