Elobixibat

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

Identification

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Name
Elobixibat
Accession Number
DB12486
Type
Small Molecule
Groups
Investigational
Description

Elobixibat has been used in trials studying the treatment and basic science of Dyslipidemia, Constipation, Chronic Constipation, Functional Constipation, and Chronic Idiopathic Constipation.

Structure
Thumb
Synonyms
Not Available
External IDs
A-3309 / A3309 / AZD-7806
Categories
UNII
865UEK4EJC
CAS number
439087-18-0
Weight
Average: 695.89
Monoisotopic: 695.269893149
Chemical Formula
C36H45N3O7S2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Constipation / Occasional Constipation1
2CompletedTreatmentDyslipidemias1
2CompletedTreatmentFunctional Constipation1
2WithdrawnBasic ScienceChronic Idiopathic Constipation1
3CompletedTreatmentChronic Idiopathic Constipation1
3TerminatedTreatmentChronic Idiopathic Constipation2

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alpha-dipeptide / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / Alkyldiarylamine / Alpha-amino acid amide / Benzothiazepine / Alpha-amino acid or derivatives / Phenylacetamide / N-substituted-alpha-amino acid / Aniline or substituted anilines
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:34 / Updated on June 04, 2019 07:39