NAV

Dalcetrapib

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

Identification

Generic Name
Dalcetrapib
DrugBank Accession Number
DB12181
Background

Dalcetrapib is under investigation for the treatment of Acute Coronary Syndrome.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 389.6
Monoisotopic: 389.238850545
Chemical Formula
C23H35NO2S
Synonyms
  • Dalcetrapib
External IDs
  • JTT-705
  • RO-4607381
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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 anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Anilides
Alternative Parents
Thiophenol esters / N-arylamides / Aryl thioethers / Fatty amides / Thioesters / Secondary carboxylic acid amides / Carbothioic S-esters / Sulfenyl compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Anilide / Aromatic homomonocyclic compound / Aryl thioether / Carbonyl group / Carbothioic s-ester / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3D050LIQ3H
CAS number
211513-37-0
InChI Key
YZQLWPMZQVHJED-UHFFFAOYSA-N
InChI
InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
IUPAC Name
1-(2-ethylbutyl)-N-{2-[(2-methylpropanoyl)sulfanyl]phenyl}cyclohexane-1-carboxamide
SMILES
CCC(CC)CC1(CCCCC1)C(=O)NC1=CC=CC=C1SC(=O)C(C)C

References

General References
Not Available
PubChem Compound
6918540
PubChem Substance
347828468
ChemSpider
5293737
BindingDB
50092197
ChEBI
95001
ChEMBL
CHEMBL313006
ZINC
ZINC000003976476
PharmGKB
PA166131581
Wikipedia
Dalcetrapib

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAcute Coronary Syndrome (ACS)1
3CompletedTreatmentCardiovascular Disease, Coronary Heart Disease, Dyslipidemia, Peripheral Arterial Disease (PAD)1
3CompletedTreatmentCoronary Heart Disease (CHD)2
3RecruitingTreatmentAcute Coronary Syndrome (ACS)1
3TerminatedTreatmentCardiovascular Disease (CVD)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 Solubility0.000392 mg/mLALOGPS
logP6.24ALOGPS
logP7.92Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)12.65Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.17 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity116.35 m3·mol-1Chemaxon
Polarizability45.06 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-006x-2119000000-5de3049bbc02c42f6280
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0109000000-4d73952ddabd230789fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-059f-9042000000-93fd3fa275e08fe5ae24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uyi-3924000000-44e76ab49b4a1ce641c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052e-9300000000-34e3dfd27aeb1372c3af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-7983000000-ad2dd463e6b4047d2293
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]-193.31615
predicted
DeepCCS 1.0 (2019)
[M+H]+195.68465
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.9997
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:33 / Updated at February 21, 2021 18:53