Dasolampanel , Glutamate receptor ionotropic kainate 1 antagonist, CAS No.503294-13-1, Glutamate receptor ionotropic kainate 1 antagonist

CAS: 503294-13-1 Cat. No.: D671214 Peso molecular: 377.8

Synonyms

DASOLAMPANEL | SXI | 3-Isoquinolinecarboxylic acid, 6-(3-chloro-2-(2H-tetrazol-5-yl)phenoxy)decahydro-, (3S,4aS,6S,8aR)- | D10107 | UNII-1P85D6BE9K | CHEBI:177544 | (3s,4as,6s,8ar)-6-[3-Chloro-2-(1h-Tetrazol-5-Yl)phenoxy]decahydroisoquinoline-3-Carboxylic

Storage

Room temperature

Specifications

Sinónimos

DASOLAMPANEL | SXI | 3-Isoquinolinecarboxylic acid, 6-(3-chloro-2-(2H-tetrazol-5-yl)phenoxy)decahydro-, (3S, 4aS, 6S, 8aR)- | D10107 | UNII-1P85D6BE9K | CHEBI:177544 | (3s, 4as, 6s, 8ar)-6-[3-Chloro-2-(1h-Tetrazol-5-Yl)phenoxy]decahydroisoquinoline-3-Carboxylic

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ANTAGONIST

Mecanismo de acción

Glutamate receptor ionotropic kainate 1 antagonist

Propiedades del producto

• ALogP: 0.2

Nombres e identificadores

• Sonrisas canónicas: C1CC2CNC(CC2CC1OC3=C(C(=CC=C3)Cl)C4=NNN=N4)C(=O)O
• IUPAC Name: (3S,4aS,6S,8aR)-6-[3-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
• InChIKey: LAKQPSQCICNZII-NOHGZBONSA-N
• INCHI: 1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
• Isómeros SMILES: C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1OC3=C(C(=CC=C3)Cl)C4=NNN=N4)C(=O)O
• Peso molecular: 377.8
• Reaxy-Rn: 48096637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48096637&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: L-alpha-amino acids Piperidinecarboxylic acids Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyltetrazole - L-alpha-amino acid - Alpha-amino acid - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Piperidine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Secondary aliphatic amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Ether - Carboxylic acid - Secondary amine - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 377.800 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 377.125 Da
• Monoisotopic Mass: 377.125 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 513.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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