SB-423562 - Moligand™ , Allosteric modulator of CaS receptor, CAS No.S613460, Allosteric modulator of CaS receptor

CAS: S613460 Cat. No.: S613460 PubChem CID: 9910902

GRADE & PURITY Moligand™

Synonyms

3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid | Benzenepropanoic acid, 4-cyano-3-((2R)-3-((2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl)amino)-2-hydroxypropoxy)- | EX-A3679 | 3-{4

Storage

Room temperature

Specifications

Sinónimos

3-[4-cyano-3-[(2R)-3-[[1-(2, 3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid | Benzenepropanoic acid, 4-cyano-3-((2R)-3-((2-(2, 3-dihydro-1H-inden-2-yl)-1, 1-dimethylethyl)amino)-2-hydroxypropoxy)- | EX-A3679 | 3-{4

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ALLOSTERIC MODULATOR

Mecanismo de acción

Allosteric modulator of CaS receptor

Nombres e identificadores

• Sonrisas canónicas: N#Cc1ccc(cc1OC[C@@H](CNC(CC1Cc2c(C1)cccc2)(C)C)O)CCC(=O)O
• IUPAC Name: 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
• InChIKey: NJBFJCJKWWIKRD-HSZRJFAPSA-N
• INCHI: 1S/C26H32N2O4/c1-26(2,14-19-11-20-5-3-4-6-21(20)12-19)28-16-23(29)17-32-24-13-18(8-10-25(30)31)7-9-22(24)15-27/h3-7,9,13,19,23,28-29H,8,10-12,14,16-17H2,1-2H3,(H,30,31)/t23-/m1/s1
• Isómeros SMILES: CC(C)(CC1CC2=CC=CC=C2C1)NC[C@H](COC3=C(C=CC(=C3)CCC(=O)O)C#N)O
• PubChem CID: 9910902

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Indanes Phenoxy compounds Phenol ethers Benzonitriles Alkyl aryl ethers Aralkylamines Secondary alcohols 1,2-aminoalcohols Amino acids Nitriles Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 3-phenylpropanoic-acid - Indane - Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - 1,2-aminoalcohol - Amino acid or derivatives - Amino acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Secondary amine - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Alcohol - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Cyanide - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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)

CASR Tclin Extracellular calcium-sensing receptor (2 Activities)

Discover Target: CASR

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

CASR Tclin Calcium sensing receptor (766 Activities)

Discover Target: CASR

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 436.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 436.236 Da
• Monoisotopic Mass: 436.236 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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