NAV

Apratastat

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

Identification

Generic Name
Apratastat
DrugBank Accession Number
DB13020
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 414.49
Monoisotopic: 414.091928784
Chemical Formula
C17H22N2O6S2
Synonyms
  • Apratastat
External IDs
  • TMI-005
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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
Chemical TaxonomyProvided by Classyfire
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
1,4-thiazinane / Alcohol / Alkyl aryl ether / Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
C6BZ5263BJ
CAS number
287405-51-0
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

References

General References
Not Available
PubChem Compound
11452716
PubChem Substance
347829154
ChemSpider
9627567
BindingDB
50181008
ChEMBL
CHEMBL206815
ZINC
ZINC000028571311

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/MSsplash10-014j-0207900000-dbbdb561ed9e7cc33614
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009200000-5eb6c34f1471cd482090
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0419200000-b3c85997e76bf4accd3d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-4009000000-e3d4b6dbc120a8fd0e9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0apr-4956100000-2aa31da6dd450eaf3f0a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0914000000-081241954e48f06445bf
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]-192.95059
predicted
DeepCCS 1.0 (2019)
[M+H]+195.30861
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.10141
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:06 / Updated at February 21, 2021 18:54