Treosulfan - Moligand™, ≥98% , CAS No.299-75-2

CAS: 299-75-2 Cat. No.: T413686 Molecular Weight: 278.30 EC Number: 206-081-0 PubChem CID: 9882105

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-isoquinolinecarboxylic acid, decahydro-6-(phosphonomethyl)-, (3S,4aR,6S,8aR)- | TREOSULFAN [INN] | TREOSULFAN [WHO-DD] | MFCD05662317 | DB11678 | rel-(2S,3S)-2,3-Dihydroxybutane-1,4-diyl dimethanesulfonate | (2S,3S)-2,3-dihydroxy-4-(methanesulfonyloxy)b

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Treosulfan Treosulfan (NSC 39069, Treosulphan) is an alkylating agent used for conventional and high-dose chemotherapy regimens. Treosulfan is potently cytotoxic against pancreatic cancer cell lines.

Product description

Treosulfan (NSC 39069) is a bifunctional alkylating agent with activity in ovarian cancer and other solid tumor types.

Specifications

Synonyms

3-isoquinolinecarboxylic acid, decahydro-6-(phosphonomethyl)-, (3S, 4aR, 6S, 8aR)- | TREOSULFAN [INN] | TREOSULFAN [WHO-DD] | MFCD05662317 | DB11678 | rel-(2S, 3S)-2, 3-Dihydroxybutane-1, 4-diyl dimethanesulfonate | (2S, 3S)-2, 3-dihydroxy-4-(methanesulfonyloxy)b

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Treosulfan (NSC 39069, Treosulphan) is an alkylating agent used for conventional and high-dose chemotherapy regimens. Treosulfan is potently cytotoxic against pancreatic cancer cell lines.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196391
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196391
• Canonical Smiles: CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O
• IUPAC Name: [(2S,3S)-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
• InChIKey: YCPOZVAOBBQLRI-WDSKDSINSA-N
• INCHI: 1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
• Isomeric SMILES: CS(=O)(=O)OC[C@@H]([C@H](COS(=O)(=O)C)O)O
• PubChem CID: 9882105
• Molecular Weight: 278.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acid esters
• Alternative Parents: Sulfonic acid esters Sulfonyls Methanesulfonates Secondary alcohols 1,2-diols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Methanesulfonate - Secondary alcohol - 1,2-diol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
• External Descriptors: methanesulfonate ester

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 56 mg/mL (201.22 mM); Water: 56 mg/mL (201.22 mM); Ethanol: Insoluble
• Molecular Weight: 278.300 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 278.013 Da
• Monoisotopic Mass: 278.013 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1