Apratastat

Base Information

Chemical Name:Apratastat
CAS No.:287405-51-0
Molecular Formula:C₁₇H₂₂N₂O₆S₂
Molecular Weight:414.503
Hs Code.:
UNII:C6BZ5263BJ
ChEMBL ID:CHEMBL206815
DSSTox Substance ID:DTXSID10870312
Metabolomics Workbench ID:153897
NCI Thesaurus Code:C76767
Pharos Ligand ID:4CA4SN4F8P52
Wikidata:Q27074484
Mol file:287405-51-0.mol

Synonyms:4-((4-(2-butynyloxy)phenyl)sulfonyl)-N-hydroxy-2,2-dimethyl-(3S)thiomorpholinecarboxamide;apratastat;TMI 005;TMI-005;TMI-1

Suppliers and Price of Apratastat

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

ChemScene
Apratastat 99.28%
5mg
$ 300.00

ChemScene
Apratastat 99.28%
1mg
$ 99.00

Cayman Chemical
TMI-005
1mg
$ 35.00

Cayman Chemical
TMI-005
10mg
$ 280.00

Cayman Chemical
TMI-005
5mg
$ 149.00

Axon Medchem
TMI005-Apratastat 99%
5 mg
$ 143.00

American Custom Chemicals Corporation
APRATASTAT 95.00%
25MG
$ 1252.31

American Custom Chemicals Corporation
APRATASTAT 95.00%
5MG
$ 303.60

AK Scientific
Apratastat
5mg
$ 301.00

Total 7 raw suppliers

Chemical Property of Apratastat

Chemical Property:

PKA:9.25±0.23(Predicted)
PSA：149.85000
Density:1.390
LogP:1.86080
XLogP3:0.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:5
Exact Mass:414.09192877
Heavy Atom Count:27
Complexity:683

Purity/Quality:

99% ^*data from raw suppliers

Apratastat 99.28% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1(C(N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)NO)C
Isomeric SMILES:CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)NO)C
Recent ClinicalTrials:Study Evaluating TMI-005 in Active Rheumatoid Arthritis
Recent EU Clinical Trials:A Double-Blind, Parallel, Randomized Extension Trial to Evaluate Safety and Efficacy of TMI-005 (Apratastat) in Subjects with Rheumatoid Arthritis on Methotrexate Who Have Completed Protocol 3140A1-200-WW
Uses Treatment of rheumatoid arthritis.

Technology Process of Apratastat

There total 13 articles about Apratastat which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

: 287405-52-1
4-[4-({(3S)-3-[(hydroxyamino)-carbonyl]-2,2-dimethyl-thiomorpholinyl}-sulfonyl)-phenoxy]-2-butynyl acetate

: 287405-51-0
Apratastat

Guidance literature:: With water; isopropyl alcohol; Novozym 435; at 37 ℃; for 24h; pH=6.6; not specified Conversion of starting material; Enzymatic reaction; Aqueous phosphate buffer;

Reference yield: 85.0%

: 287405-52-1
4-[4-({(3S)-3-[(hydroxyamino)-carbonyl]-2,2-dimethyl-thiomorpholinyl}-sulfonyl)-phenoxy]-2-butynyl acetate

: 287405-51-0
(3S)-N-HYDROXY-4-({4-[(4-HYDROXY-2-BUTYNYL)OXY]PHENYL}SULFONYL)-2,2-DIMETHYL-3-THIOMORPHOLINE CARBOXAMIDE

Guidance literature:: 4-[4-({(3S)-3-[(hydroxyamino)-carbonyl]-2,2-dimethyl-thiomorpholinyl}-sulfonyl)-phenoxy]-2-butynyl acetate; With methanol; water; potassium carbonate; at 22 - 32 ℃; for 1h; pH=11.0 - 11.3;

With hydrogenchloride; methanol; water; pH=5.6 - 6.0;