NAV

ABT-639

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

Identification

Generic Name
ABT-639
DrugBank Accession Number
DB15055
Background

ABT-639 is under investigation in clinical trial NCT01345045 (A Multicenter Study Comparing the Analgesic Effects and Safety of ABT-639 Compared to Placebo in Subjects With Diabetic Neuropathic Pain).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 455.9
Monoisotopic: 455.0881967
Chemical Formula
C20H20ClF2N3O3S
Synonyms
Not Available
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Benzenesulfonamides / 4-halobenzoic acids and derivatives / 2-halobenzoic acids and derivatives / Benzamides / Benzenesulfonyl compounds / Benzoyl derivatives / N-alkylpiperazines / Fluorobenzenes / Chlorobenzenes / N-alkylpyrrolidines
show 14 more
Substituents
1,4-diazinane / 2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Amine / Amino acid or derivatives / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide
show 36 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0G7D0CQ88I
CAS number
1235560-28-7
InChI Key
AGPIHNZOZNKRGT-CYBMUJFWSA-N
InChI
InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
IUPAC Name
5-[(8aR)-octahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzene-1-sulfonamide
SMILES
FC1=CC=CC=C1NS(=O)(=O)C1=C(F)C=C(Cl)C(=C1)C(=O)N1CCN2CCC[C@@H]2C1

References

General References
Not Available
ChemSpider
34980745
ChEMBL
CHEMBL3590674
ZINC
ZINC000113741875

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedBasic ScienceDiabetic Neuropathic Pain1
2CompletedTreatmentDiabetic Neuropathic Pain1

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 Solubility0.0184 mg/mLALOGPS
logP3.19ALOGPS
logP2.07Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.5Chemaxon
pKa (Strongest Basic)8.48Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.72 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity110.26 m3·mol-1Chemaxon
Polarizability42.68 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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-0000900000-6fd2348b95885850d943
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-4ff816b06398d7a391ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0004900000-752b5e26c8e139e04454
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufu-1209500000-4bec585700e992575b96
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-4975500000-b43b189c5b7a14556350
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1119700000-2f197c68896d32593c8c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:45 / Updated at June 12, 2020 16:53