(+)-SJ733 - Moligand™, ≥98% , CAS No.1424799-20-1

CAS: 1424799-20-1 Cat. No.: S613594 Summenformel: C₂₄H₁₆F₄N₄O₂ Molekulargewicht: 468.40 EG-Nummer: 871-903-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

GTPL9723 | Q27292006 | UNII-VT3A7NA96K | (3S,4S)-1-Oxo-3-pyridin-3-yl-2-(2,2,2-trifluoro-ethyl)-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid (3-cyano-4-fluoro-phenyl)-amide | (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

(+)-SJ733 is an anti-malaria agent which can also inhibit Na+-ATPase PfATP4.

Specifications

Synonyme

GTPL9723 | Q27292006 | UNII-VT3A7NA96K | (3S,4S)-1-Oxo-3-pyridin-3-yl-2-(2,2,2-trifluoro-ethyl)-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid (3-cyano-4-fluoro-phenyl)-amide | (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroe

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528752683
• Kanonisches Lächeln: N#Cc1cc(ccc1F)NC(=O)[C@H]1c2ccccc2C(=O)N([C@@H]1c1cccnc1)CC(F)(F)F
• IUPAC Name: (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• InChIKey: VKCPFWKTFZAOTO-LEWJYISDSA-N
• INCHI: 1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1
• Isomere SMILES: C1=CC=C2C(=C1)[C@@H]([C@H](N(C2=O)CC(F)(F)F)C3=CN=CC=C3)C(=O)NC4=CC(=C(C=C4)F)C#N
• Molekulargewicht: 468.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Tetrahydroisoquinolines Anilides Benzonitriles N-arylamides Fluorobenzenes Pyridines and derivatives Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Nitriles Azacyclic compounds Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Tetrahydroisoquinoline - Anilide - Benzonitrile - N-arylamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Nitrile - Carbonitrile - Azacycle - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Organohalogen compound - Alkyl fluoride - Carbonyl group - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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 (nicht menschlich)

Plasmodium falciparum (966862 Activities)

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

Plasmodium berghei (192651 Activities)

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

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 468.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 468.121 Da
• Monoisotopic Mass: 468.121 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 813.000
• 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