NAV

Pactimibe

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

Identification

Generic Name
Pactimibe
DrugBank Accession Number
DB12971
Background

Pactimibe has been used in trials studying the treatment of Atherosclerosis and Coronary Heart Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 416.606
Monoisotopic: 416.303893156
Chemical Formula
C25H40N2O3
Synonyms
  • Pactimibe
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolyl carboxylic acids and derivatives
Direct Parent
Indolyl carboxylic acids and derivatives
Alternative Parents
Indoles / N-arylamides / Dialkylarylamines / Aralkylamines / Benzenoids / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds
show 4 more
Substituents
Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
D874R9PZ9T
CAS number
189198-30-9
InChI Key
TXIIZHHIOHVWJD-UHFFFAOYSA-N
InChI
InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
IUPAC Name
2-[7-(2,2-dimethylpropanamido)-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl]acetic acid
SMILES
CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C

References

General References
Not Available
PubChem Compound
3081927
PubChem Substance
347829111
ChemSpider
2339427
BindingDB
50263192
ChEMBL
CHEMBL478858
ZINC
ZINC000001545445
PharmGKB
PA165949675

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAtherosclerosis1
2CompletedTreatmentCoronary Heart Disease (CHD)1

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 Solubility0.00222 mg/mLALOGPS
logP4.94ALOGPS
logP6.55Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.74Chemaxon
pKa (Strongest Basic)3.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area69.64 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity126.03 m3·mol-1Chemaxon
Polarizability50.45 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-014i-0002900000-32b1b1d6cfbd294af42f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0023900000-5a548b4958eaeb90f847
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0049100000-3dddf192ac1ba6e4907c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06di-6129600000-cf1870a3eacde0bfe40a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-5395000000-24f4a928633654b8ab0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0901-0098000000-f60130e3f8d6cc67bedf
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]-220.4333036
predicted
DarkChem Lite v0.1.0
[M-H]-207.4756
predicted
DeepCCS 1.0 (2019)
[M+H]+222.6158036
predicted
DarkChem Lite v0.1.0
[M+H]+209.8336
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.8955036
predicted
DarkChem Lite v0.1.0
[M+Na]+217.62581
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:42 / Updated at February 21, 2021 18:54