NAV

Linerixibat

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

Identification

Generic Name
Linerixibat
DrugBank Accession Number
DB11729
Background

GSK2330672 has been investigated for the treatment of Diabetes Mellitus, Type 2.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 546.68
Monoisotopic: 546.239972746
Chemical Formula
C28H38N2O7S
Synonyms
  • 3-((((3R,5R)-3-BUTYL-3-ETHYL-7-METHOXY-1,1-DIOXO-5-PHENYL-2,3,4,5-TETRAHYDRO- 1H-1.LAMBDA.6,4-BENZOTHIAZEPIN-8-YL)METHYL)AMINO)PENTANEDIOIC ACID
  • PENTANEDIOIC ACID, 3-((((3R,5R)-3-BUTYL-3-ETHYL-2,3,4,5-TETRAHYDRO-7-METHOXY-1,1-DIOXIDO-5-PHENYL-1,4-BENZOTHIAZEPIN-8-YL)METHYL)AMINO)-
External IDs
  • GSK 2330672
  • GSK-2330672
  • GSK2330672
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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 benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazepines
Sub Class
Not Available
Direct Parent
Benzothiazepines
Alternative Parents
Anisoles / Aralkylamines / Amino fatty acids / Alkyl aryl ethers / Dicarboxylic acids and derivatives / Benzene and substituted derivatives / Sulfones / Amino acids / Dialkylamines / Carboxylic acids
show 4 more
Substituents
Alkyl aryl ether / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
386012Z45S
CAS number
1345982-69-5
InChI Key
CZGVOBIGEBDYTP-VSGBNLITSA-N
InChI
InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1
IUPAC Name
3-({[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,4-benzothiazepin-8-yl]methyl}amino)pentanedioic acid
SMILES
CCCC[C@]1(CC)CS(=O)(=O)C2=CC(CNC(CC(O)=O)CC(O)=O)=C(OC)C=C2[C@H](N1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
53492727
PubChem Substance
347828088
ChemSpider
30825906
BindingDB
47370
RxNav
2665338
ChEMBL
CHEMBL2387408
ZINC
ZINC000096270862

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3RecruitingTreatmentCholestasis1
3RecruitingTreatmentPruritus1
2CompletedTreatmentCholestasis1
2CompletedTreatmentIntrahepatic Cholestasis1
2CompletedTreatmentType 2 Diabetes Mellitus2

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 Solubility0.00735 mg/mLALOGPS
logP0.8ALOGPS
logP-0.74Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)2.02Chemaxon
pKa (Strongest Basic)8.41Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area142.03 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity143.38 m3·mol-1Chemaxon
Polarizability58.37 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-004i-0000090000-d29d49bf19eb4dc8cf15
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0001980000-3f6aa0d3d77bd8ac3979
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00c1-0000920000-d6c8e645ac7a5f431542
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5a-2100980000-8b5cdc3918b77eb681bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1209810000-c3208ad80c7f5ddf09cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052v-9206500000-12964699630b5d11dbd8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-223.3389
predicted
DeepCCS 1.0 (2019)
[M+H]+225.5711
predicted
DeepCCS 1.0 (2019)
[M+Na]+232.24667
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:42 / Updated at September 15, 2023 10:37