6-(4-(2-(4-Chlorobenzenesulphonylamino)ethyl)-phenyl)-6-(3-pyridyl)hex-5-enoic acid

HCID 65971

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Basic information

CAS: 133276-52-5
Standard SMILES: O=C(O)CCCC=C(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: LGHLGTHRJNIRCA-UHFFFAOYSA-N
Molecular formula: C25H25ClN2O4S
Average molar mass: 485 g/mol
Monoisotopic mass: 484.12235596

Names & identifiers

Preferred name: 6-(4-(2-(4-Chlorobenzenesulphonylamino)ethyl)-phenyl)-6-(3-pyridyl)hex-5-enoic acid
IUPAC: 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
English name: (Iso)-Samixogrel
Molecular weight: 0

Names & synonyms

DTXSID30869824133276-52-5orb1745182SCHEMBL51783305-Hexenoic acid, 6-[4-[2-[[(4-chlorophenyl)sulfonyl]amino]ethyl]phenyl]-6-(3-pyridinyl)-LGHLGTHRJNIRCA-UHFFFAOYSA-NNS001231276-(4-(2-(4-chlorobenzenesulphonylamino)ethyl)-phenyl)-6-(3-pyridyl)hex-5-enoic acid6-(4-(2-(4-chlorobenzenesulphonylamino)ethyl)phenyl)-6-(3-pyridyl)hex-5-enoic acid6-[4-[2-[[(4-Chlorophenyl)sulfonyl]amino]ethyl]phenyl]-6-(3-pyridinyl)-5-hexenoic acid6-{4-[2-(4-Chlorobenzene-1-sulfonamido)ethyl]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid(Iso)-Samixogrel

Database identifiers

CAS: 133276-52-5
PubChem CID: 65971
DTXSID: DTXSID30869824

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 105 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 11
Heavy atoms: 33
Formal charge: 0
Complexity: 736

Chemistry & industry

Applications · 1 item

UsesIso-Samixogrel (iso-DTTX30) is a combined thromboxane A2 receptor blocker and thromboxane synthetase inhibitor that exhibits potent antithrombotic activity. Iso-Samixogrel effectively eliminates recurrent arterial thrombus formation and inhibits collagen-induced platelet aggregation ex vivo. Iso-Samixogrel also prolongs sublingual bleeding time, demonstrating its biological efficacy in managing thrombosis.