ML251 - ≥98% , CAS No.1486482-16-9

CAS: 1486482-16-9 Cat. No.: M413036 Formule: C₁₇H₁₃Cl₂N₃O₄S Poids moléculaire: 426.27

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Information

ML251 is a potent inhibitor of T. brucei and T. cruzi phosphofructokinase.

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

ML251 is a potent inhibitor of T. brucei and T. cruzi phosphofructokinase.

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 508810711
• Sourires canoniques: C1=CC(=CC=C1NC(=O)CC2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)NC3=NOC=C3
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-[4-(1,2-oxazol-3-ylsulfamoyl)phenyl]acetamide
• InChIKey: AIDVIFPYWYKRCE-UHFFFAOYSA-N
• INCHI: 1S/C17H13Cl2N3O4S/c18-14-6-1-11(9-15(14)19)10-17(23)20-12-2-4-13(5-3-12)27(24,25)22-16-7-8-26-21-16/h1-9H,10H2,(H,20,23)(H,21,22)
• Isomères SMILES: C1=CC(=CC=C1NC(=O)CC2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)NC3=NOC=C3
• Poids moléculaire: 426.27
• Reaxy-Rn: 26514367
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26514367&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Phenylacetamides Anilides Benzenesulfonyl compounds Dichlorobenzenes N-arylamides Aryl chlorides Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Isoxazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Phenylacetamide - Anilide - Benzenesulfonyl group - 1,2-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Aryl halide - Imidolactam - Aryl chloride - Organosulfonic acid amide - Heteroaromatic compound - Azole - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Isoxazole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• 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.
• External Descriptors: Not available

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

Cibles associées (humaines)

MRC5 (9203 Activities)

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

Cibles associées (non humaines)

Trypanosoma brucei brucei (13300 Activities)

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

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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

Plasma (328 Activities)

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Liver microsome (341 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 426.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 425 Da
• Monoisotopic Mass: 425 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 608.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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