SNAP 398299 - Moligand™ , Antagonist of GAL 2 receptor;Antagonist of GAL 3 receptor, CAS No.903878-06-8, Antagonist of GAL 2 receptor;Antagonist of GAL 3 receptor

CAS: 903878-06-8 Cat. No.: S613643 PubChem CID: 11698643

GRADE & PURITY Moligand™

Synonyms

SNAP-398299;SNAP398299

Storage

Room temperature

Specifications

Sinónimos

SNAP-398299;SNAP398299

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of GAL 2 receptor;Antagonist of GAL 3 receptor

Nombres e identificadores

• Sonrisas canónicas: O=C1C(=Nc2cccc(c2)C(F)(F)F)c2c(N1c1cccc(c1)OCCN1CCCC1)cccc2
• IUPAC Name: 1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
• InChIKey: HXCJZIBJTFITNI-UHFFFAOYSA-N
• INCHI: 1S/C27H24F3N3O2/c28-27(29,30)19-7-5-8-20(17-19)31-25-23-11-1-2-12-24(23)33(26(25)34)21-9-6-10-22(18-21)35-16-15-32-13-3-4-14-32/h1-2,5-12,17-18H,3-4,13-16H2
• Isómeros SMILES: C1CCN(C1)CCOC2=CC=CC(=C2)N3C4=CC=CC=C4C(=NC5=CC=CC(=C5)C(F)(F)F)C3=O
• PubChem CID: 11698643

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Indoles and derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers N-alkylpyrrolidines Tertiary carboxylic acid amides Secondary ketimines Azomethines Trialkylamines Lactams Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Indole or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Secondary ketimine - Pyrrolidine - Azomethine - Tertiary aliphatic amine - Tertiary amine - Lactam - Ketimine - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Objetivos asociados (humanos)

GALR3 Tchem Galanin receptor type 3 (2 Activities)

Discover Target: GALR3

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

GALR2 Tchem Galanin receptor type 2 (1 Activities)

Discover Target: GALR2

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

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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

DRD5 Tchem Dopamine D5 receptor (1597 Activities)

Discover Target: DRD5

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

GALR3 Tchem Galanin receptor 3 (273 Activities)

Discover Target: GALR3

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 479.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 479.182 Da
• Monoisotopic Mass: 479.182 Da
• Topological Polar Surface Area: 45.100 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 767.000
• 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