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Neltenexine

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

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Identification

Generic Name
Neltenexine
DrugBank Accession Number
DB13239
Background

Neltenexine is an elastase inhibitor. It may be useful for preventing pulmonary emphysema.

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 488.24
Monoisotopic: 485.961225
Chemical Formula
C18H20Br2N2O2S
Synonyms
  • Neltenexine
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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
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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

Products

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Categories

ATC Codes
R05CB14 — Neltenexine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Thiophene carboxamides / Phenylmethylamines / 2-heteroaryl carboxamides / Benzylamines / Aralkylamines / Cyclohexylamines / Cyclohexanols / Bromobenzenes / Aryl bromides / Heteroaromatic compounds
show 8 more
Substituents
2-heteroaryl carboxamide / Alcohol / Amine / Amino acid or derivatives / Aralkylamine / Aromatic anilide / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Benzylamine
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U942DGM90X
CAS number
99453-84-6
InChI Key
SSLHKNBKUBAHJY-HDJSIYSDSA-N
InChI
InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)/t13-,14-
IUPAC Name
N-[2,4-dibromo-6-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)phenyl]thiophene-2-carboxamide
SMILES
O[C@H]1CC[C@@H](CC1)NCC1=CC(Br)=CC(Br)=C1NC(=O)C1=CC=CS1

References

General References
Not Available
ChemSpider
16736685
ChEBI
135789
ChEMBL
CHEMBL2106972
Wikipedia
Neltenexine

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Powder, for suspensionOral
Suppository
SuspensionOral
Tablet
Granule
Tablet37.4 MG
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00115 mg/mLALOGPS
logP4.13ALOGPS
logP4.49Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)11.23Chemaxon
pKa (Strongest Basic)8.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area61.36 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity109.66 m3·mol-1Chemaxon
Polarizability43.17 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-000i-0203900000-70e057255b806b04b2df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-ee7e1cf6ff67e476670c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2009600000-7990fd0a0fa29afe1e86
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-2011900000-7761ef10d105d1afd978
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01si-9311500000-c91ac5e3a3e8a610a7c8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9004200000-cfc2fe46ff7591396ede
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]-177.71333
predicted
DeepCCS 1.0 (2019)
[M+H]+180.07137
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.12856
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:38 / Updated at February 21, 2021 18:54