This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Elobixibat
- DrugBank Accession Number
- DB12486
- Background
Elobixibat has been used in trials studying the treatment and basic science of Dyslipidemia, Constipation, Chronic Constipation, Functional Constipation, and Chronic Idiopathic Constipation.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Elobixibat (DB12486)
- Weight
- Average: 695.89
Monoisotopic: 695.269893149 - Chemical Formula
- C36H45N3O7S2
- Synonyms
- Elobixibat
- External IDs
- A-3309
- A3309
- AZD-7806
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- ATC Codes
- A06AX09 — Elobixibat
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-alpha amino acids / Alkyldiarylamines / Alpha amino acid amides / Benzothiazepines / Phenylacetamides / Thiophenol ethers / Aniline and substituted anilines / Phenol ethers / Alkylarylthioethers / Alkyl aryl ethers show 10 more
- Substituents
- Alkyl aryl ether / Alkylarylthioether / Alkyldiarylamine / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Aniline or substituted anilines show 31 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 865UEK4EJC
- CAS number
- 439087-18-0
- InChI Key
- XFLQIRAKKLNXRQ-UUWRZZSWSA-N
- InChI
- InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
- IUPAC Name
- 2-[(2R)-2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,5-benzothiazepin-8-yl]oxy}acetamido)-2-phenylacetamido]acetic acid
- SMILES
- CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N[C@@H](C(=O)NCC(O)=O)C3=CC=CC=C3)C=C2S(=O)(=O)C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9939892
- PubChem Substance
- 347828724
- ChemSpider
- 8115513
- BindingDB
- 77088
- ChEMBL
- CHEMBL3039515
- Wikipedia
- Elobixibat
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Recruiting Treatment Chronic Constipation 2 4 Terminated Treatment Chronic Constipation 1 3 Completed Treatment Chronic idiopathic constipation (CIC) 1 3 Terminated Treatment Chronic idiopathic constipation (CIC) 2 2 Completed Treatment (NAFLD) / Nash 1 2 Completed Treatment Chronic Constipation / Constipation 1 2 Completed Treatment Dyslipidemia 1 2 Completed Treatment Functional Constipation (FC) 1 2 Completed Treatment Non Alcoholic Steatohepatitis (NASH) / Nonalcoholic Fatty Liver 1 2 Withdrawn Basic Science Chronic idiopathic constipation (CIC) 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
Property Value Source Water Solubility 0.000294 mg/mL ALOGPS logP 4.78 ALOGPS logP 5.83 Chemaxon logS -6.4 ALOGPS pKa (Strongest Acidic) 3.58 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 142.11 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 187.89 m3·mol-1 Chemaxon Polarizability 75.44 Å3 Chemaxon Number of Rings 4 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 22:34 / Updated at February 21, 2021 18:53