Neltenexine

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
Neltenexine
Accession Number
DB13239
Type
Small Molecule
Groups
Experimental
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
U942DGM90X
CAS number
99453-84-6
Weight
Average: 488.24
Monoisotopic: 485.961225
Chemical Formula
C18H20Br2N2O2S
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

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
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

References

General References
Not Available
External Links
ChemSpider
16736685
ChEBI
135789
ChEMBL
CHEMBL2106972
Wikipedia
Neltenexine
ATC Codes
R05CB14 — Neltenexine

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00115 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/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 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
Aromatic anilide / 2-heteroaryl carboxamide / Benzylamine / Phenylmethylamine / Thiophene carboxylic acid or derivatives / Thiophene carboxamide / Halobenzene / Bromobenzene / Cyclohexylamine / Aralkylamine
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:38 / Updated on September 02, 2019 19:55