Samixogrel , CAS No.133276-80-9

CAS: 133276-80-9 Cat. No.: S668965 Summenformel: C₂₅H₂₅ClN₂O₄S Molekulargewicht: 485

Synonyms

Samixogrel|Samixogrel [INN]|(E)-6-(4-(2-((4-chlorophenyl)sulfonamido)ethyl)phenyl)-6-(pyridin-3-yl)hex-5-enoic acid|dttx30|(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid|(E)-6-{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phenyl}-6-pyridin-3-yl-hex-5-enoic acid|(E)-6-(p-(2-(p-Chlorobenzenesulfonamido)ethyl)phenyl)-6-(3-pyridyl)-5-hexenoic acid|6-(4-(2-(((4-Chlorophenyl)sulfonyl)amino)ethyl)phenyl)-6-(3-pyridyl)hex-5-enoic acid

Storage

Room temperature

Spezifikationen

Synonyme

Samixogrel | Samixogrel [INN] | (E)-6-(4-(2-((4-chlorophenyl)sulfonamido)ethyl)phenyl)-6-(pyridin-3-yl)hex-5-enoic acid | dttx30 | (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid | (E)-6-{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phenyl}-6-pyridin-3-yl-hex-5-enoic acid | (E)-6-(p-(2-(p-Chlorobenze Show more

Storage

Room temperature

Produkteigenschaften

ALogP

5

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=CN=C1)C(=CCCCC(=O)O)C2=CC=C(C=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

IUPAC Name

(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

InChIKey

LGHLGTHRJNIRCA-ZXKDJJQISA-N

INCHI

1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+

Isomere SMILES

C1=CC(=CN=C1)/C(=C/CCCC(=O)O)/C2=CC=C(C=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

Molekulargewicht

485

Reaxy-Rn

6692061

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6692061&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Styrenes Medium-chain fatty acids Heterocyclic fatty acids Halogenated fatty acids Chlorobenzenes Unsaturated fatty acids Pyridines and derivatives Organosulfonamides Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Styrene - Medium-chain fatty acid - Chlorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Fatty acid - Aryl halide - Aryl chloride - Fatty acyl - Unsaturated fatty acid - Pyridine - Organosulfonic acid amide - Aminosulfonyl compound - Heteroaromatic compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

TBXAS1 Tchem Thromboxane-A synthase (3 Activities)

Discover Target: TBXAS1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TBXA2R Tclin Thromboxane A2 receptor (3 Activities)

Discover Target: TBXA2R

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

Discover Target: TBXA2R

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

TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)

Discover Target: TBXAS1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 485.000 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 484.122 Da
• Monoisotopic Mass: 484.122 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 736.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1