NAV

Henagliflozin

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

Identification

Generic Name
Henagliflozin
DrugBank Accession Number
DB11939
Background

Henagliflozin has been used in trials studying the treatment of Type 2 Diabetes.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 454.88
Monoisotopic: 454.119459
Chemical Formula
C22H24ClFO7
Synonyms
Not Available
External IDs
  • SHR-3824
  • SHR3824
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Phenol ethers / Phenoxy compounds / Alkyl aryl ethers / Chlorobenzenes / Fluorobenzenes / Ketals / Oxepanes / Monosaccharides / Aryl fluorides / Aryl chlorides
show 9 more
Substituents
Acetal / Alcohol / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Chlorobenzene / Diphenylmethane / Ether
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
21P2M98388
CAS number
1623804-44-3
InChI Key
HYTPDMFFHVZBOR-VNXMGFANSA-N
InChI
InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22+/m0/s1
IUPAC Name
(1R,2S,3S,4R,5R)-5-{4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES
CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)C=C1F

References

General References
Not Available
PubChem Compound
56832738
PubChem Substance
347828266
ChemSpider
52083652
ZINC
ZINC000169698793

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4Not Yet RecruitingTreatmentFatty Liver, Non-alcoholic Fatty Liver Disease, NAFLD / Type 2 Diabetes Mellitus1
4Not Yet RecruitingTreatmentImpaired Glucose Tolerance / Obesity / Weight Loss1
4RecruitingTreatmentHeart Failure / Myocardial Infarction1
4RecruitingTreatmentType 2 Diabetes Mellitus1
3Not Yet RecruitingPreventionAtrial Fibrillation1

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 Solubility0.182 mg/mLALOGPS
logP2.19ALOGPS
logP2.46Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.98Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area108.61 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity109.29 m3·mol-1Chemaxon
Polarizability44.48 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0a4i-0000900000-399466ab3fd81f473202
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0001900000-e44d1e4ab1b2a5cb8a78
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0003900000-70d459b7d46fe8d47b48
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-7005900000-1b815087a761d1e21d0c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0699-0057900000-fb327cee7a926f273e9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-7145900000-2e12c4c3b68dcd3b8ef8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.74588
predicted
DeepCCS 1.0 (2019)
[M+H]+200.86186
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.24728
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:02 / Updated at June 12, 2020 16:53