Adomeglivant

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

Identification

Generic Name
Adomeglivant
DrugBank Accession Number
DB11704
Background

Adomeglivant has been investigated for the basic science of Type 2 Diabetes.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 555.638
Monoisotopic: 555.259643132
Chemical Formula
C32H36F3NO4
Synonyms
  • Adomeglivant
External IDs
  • LY-2409021
  • LY2409021

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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Beta amino acids and derivatives / Benzamides / Phenylpropanes / m-Xylenes / Benzoyl derivatives / Phenol ethers / Phenoxy compounds / Alkyl aryl ethers / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives
show 7 more
Substituents
Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Benzamide / Benzoic acid or derivatives / Benzoyl / Beta amino acid or derivatives / Biphenyl / Carbonyl group
show 19 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
74Z5ZL2KVG
CAS number
1488363-78-5
InChI Key
FASLTMSUPQDLIB-MHZLTWQESA-N
InChI
InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1
IUPAC Name
3-({4-[(1S)-1-({4'-tert-butyl-2,6-dimethyl-[1,1'-biphenyl]-4-yl}oxy)-4,4,4-trifluorobutyl]phenyl}formamido)propanoic acid
SMILES
CC1=CC(O[C@@H](CCC(F)(F)F)C2=CC=C(C=C2)C(=O)NCCC(O)=O)=CC(C)=C1C1=CC=C(C=C1)C(C)(C)C

References

General References
Not Available
PubChem Compound
91933867
PubChem Substance
347828069
ChemSpider
35293687
ChEMBL
CHEMBL3707351
ZINC
ZINC000117040414

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedBasic ScienceType 2 Diabetes Mellitus1
2CompletedTreatmentType 2 Diabetes Mellitus2
2TerminatedBasic ScienceType 2 Diabetes Mellitus1
1CompletedBasic ScienceHealthy Volunteers (HV)4
1CompletedBasic ScienceRenal Failure, Chronic Renal Failure / Renal Insufficiency,Chronic1

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 Solubility6.76e-05 mg/mLALOGPS
logP6.28ALOGPS
logP8.12Chemaxon
logS-6.9ALOGPS
pKa (Strongest Acidic)3.89Chemaxon
pKa (Strongest Basic)-0.85Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.63 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity150.1 m3·mol-1Chemaxon
Polarizability59.13 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/MSsplash10-0900-1090540000-915b6c0333072b4436a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-0091020000-be932bc5f0a2c1447601
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-346a6b15be06e4e58cae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-1280900000-81ff6a2a48235669bb06
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-059i-4529430000-dce6b7de36585b75f343
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udu-5295510000-ed824ce4645c921d0dbe
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-236.37726
predicted
DeepCCS 1.0 (2019)
[M+H]+238.27266
predicted
DeepCCS 1.0 (2019)
[M+Na]+244.09764
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:41 / Updated at February 21, 2021 18:53