Apratastat

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
Apratastat
Accession Number
DB13020
Type
Small Molecule
Groups
Investigational
Description

Tmi 005 is under investigation in clinical trial NCT00095342 (Study Evaluating TMI-005 in Active Rheumatoid Arthritis).

Structure
Thumb
Synonyms
Not Available
External IDs
TMI-005
Categories
UNII
C6BZ5263BJ
CAS number
287405-51-0
Weight
Average: 414.49
Monoisotopic: 414.091928784
Chemical Formula
C17H22N2O6S2
InChI Key
MAVDNGWEBZTACC-HNNXBMFYSA-N
InChI
InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1
IUPAC Name
(3S)-N-hydroxy-4-{4-[(4-hydroxybut-2-yn-1-yl)oxy]benzenesulfonyl}-2,2-dimethylthiomorpholine-3-carboxamide
SMILES
CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)C1=CC=C(OCC#CCO)C=C1

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11452716
PubChem Substance
347829154
ChemSpider
9627567
BindingDB
50181008
ChEMBL
CHEMBL206815

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRheumatoid Arthritis1

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 Solubility0.0416 mg/mLALOGPS
logP1.23ALOGPS
logP0.54ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.7ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area116.17 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity103.11 m3·mol-1ChemAxon
Polarizability41.22 Å3ChemAxon
Number of Rings2ChemAxon
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/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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Alpha amino acids and derivatives / Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Thiomorpholines / Organosulfonamides / Sulfonyls / Hydroxamic acids / Azacyclic compounds
show 7 more
Substituents
Alpha-amino acid or derivatives / Benzenesulfonamide / Benzenesulfonyl group / Phenoxy compound / Phenol ether / Alkyl aryl ether / Organosulfonic acid amide / 1,4-thiazinane / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:06 / Updated on June 04, 2019 07:46