upacicalcet - Moligand™ , Allosteric modulator of CaS receptor, CAS No.1333218-50-0, Allosteric modulator of CaS receptor

CAS: 1333218-50-0 Cat. No.: U614667 PubChem CID: 53374467

GRADE & PURITY Moligand™

Synonyms

5C1222PBE2 | upasita | (2S)-2-amino-3-{[(3-chloro-2-methyl-5-sulfophenyl)carbamoyl]amino}propanoic acid | GLXC-26510 | LHEYGVSDVBEYQF-QMMMGPOBSA-N | HY-109106 | L-Alanine, 3-((((3-chloro-2-methyl-5-sulfophenyl)amino)carbonyl)amino)- | UPACICALCET [WHO-DD]

Storage

Room temperature

Specifications

Sinónimos

5C1222PBE2 | upasita | (2S)-2-amino-3-{[(3-chloro-2-methyl-5-sulfophenyl)carbamoyl]amino}propanoic acid | GLXC-26510 | LHEYGVSDVBEYQF-QMMMGPOBSA-N | HY-109106 | L-Alanine, 3-((((3-chloro-2-methyl-5-sulfophenyl)amino)carbonyl)amino)- | UPACICALCET [WHO-DD]

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: Cc1c(cc(cc1Cl)S(=O)(=O)O)NC(=O)NC[C@@H](C(=O)O)N
• IUPAC Name: (2S)-2-amino-3-[(3-chloro-2-methyl-5-sulfophenyl)carbamoylamino]propanoic acid
• InChIKey: LHEYGVSDVBEYQF-QMMMGPOBSA-N
• INCHI: 1S/C11H14ClN3O6S/c1-5-7(12)2-6(22(19,20)21)3-9(5)15-11(18)14-4-8(13)10(16)17/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,18)(H,19,20,21)/t8-/m0/s1
• Isómeros SMILES: CC1=C(C=C(C=C1Cl)S(=O)(=O)O)NC(=O)NC[C@@H](C(=O)O)N
• PubChem CID: 53374467

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: N-phenylureas L-alpha-amino acids 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Toluenes Chlorobenzenes Aryl chlorides Sulfonyls Organosulfonic acids Ureas Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Alpha-amino acid - Alpha-amino acid or derivatives - N-phenylurea - L-alpha-amino acid - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Halobenzene - Toluene - Chlorobenzene - Aryl chloride - Aryl halide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Urea - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Primary aliphatic amine - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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 (0 Activities)

Discover Target: CASR

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

Propiedades químicas y físicas

• Peso molecular: 351.760 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 351.029 Da
• Monoisotopic Mass: 351.029 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 522.000
• 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