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Elobixibat

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

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Data Packages
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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
Similar Structures
Weight
Average: 695.89
Monoisotopic: 695.269893149
Chemical Formula
C36H45N3O7S2
Synonyms
  • Elobixibat
External IDs
  • A-3309
  • A3309
  • AZD-7806
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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
TargetActionsOrganism
AIleal sodium/bile acid cotransporter
modulator
Humans
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

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
PubChem Compound
9939892
PubChem Substance
347828724
ChemSpider
8115513
BindingDB
77088
ChEMBL
CHEMBL3039515
Wikipedia
Elobixibat

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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Not AvailableRecruitingTreatmentBowel Preparation Solutions / Colonoscopy1somestatusstop reasonjust information to hide
4RecruitingTreatmentChronic Constipation1somestatusstop reasonjust information to hide
4TerminatedTreatmentChronic Constipation1somestatusstop reasonjust information to hide
4Unknown StatusTreatmentChronic Constipation1somestatusstop reasonjust information to hide
3CompletedTreatmentChronic idiopathic constipation (CIC)1somestatusstop reasonjust information to hide

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 Solubility0.000294 mg/mLALOGPS
logP4.78ALOGPS
logP5.83Chemaxon
logS-6.4ALOGPS
pKa (Strongest Acidic)3.58Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area142.11 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity187.89 m3·mol-1Chemaxon
Polarizability75.44 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-00dm-0100159000-e48e72752461daacead8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0200019000-829123cfdc31a5758077
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014u-1000090000-432b5398d6fd2b87b4a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-4300089000-94b75ae05545075c7c17
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900101000-fdc97f9c2858de15d541
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-3904150000-9e1a6c0e764a06996071
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-284.3787122
predicted
DarkChem Lite v0.1.0
[M-H]-241.74333
predicted
DeepCCS 1.0 (2019)
[M+H]+278.8070122
predicted
DarkChem Lite v0.1.0
[M+H]+243.56822
predicted
DeepCCS 1.0 (2019)
[M+Na]+280.5139122
predicted
DarkChem Lite v0.1.0
[M+Na]+249.20451
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ileal sodium/bile acid cotransporter
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Modulator
General Function
Plays a critical role in the sodium-dependent reabsorption of bile acids from the lumen of the small intestine (PubMed:7592981, PubMed:9458785, PubMed:9856990). Transports various bile acids, unconjugated or conjugated, such as cholate and taurocholate (PubMed:7592981, PubMed:9458785, PubMed:9856990). Also responsible for bile acid transport in the renal proximal tubules, a salvage mechanism that helps conserve bile acids (Probable). Works collaboratively with the Na(+)-taurocholate cotransporting polypeptide (NTCP), the organic solute transporter (OST), and the bile salt export pump (BSEP), to ensure efficacious biological recycling of bile acids during enterohepatic circulation (PubMed:33222321)
Specific Function
bile acid
Gene Name
SLC10A2
Uniprot ID
Q12908
Uniprot Name
Ileal sodium/bile acid cotransporter
Molecular Weight
37713.405 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 20, 2016 22:34 / Updated at August 27, 2024 19:15