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

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]

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of CaS receptor

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Molecular Weight: 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