evocalcet - Moligand™ , Calcium sensing receptor positive allosteric modulator, CAS No.870964-67-3, Calcium sensing receptor positive allosteric modulator

CAS: 870964-67-3 Cat. No.: E610229 Peso molecular: 374.48 Número EC: 887-622-3 PubChem CID: 71242808

GRADE & PURITY Moligand™

Synonyms

LMPK12110188 | DTXSID101132784 | EVOCALCET [MI] | (4-((3S)-3-(((1R)-1-(1-Naphthyl)ethyl)amino)-1-pyrrolidinyl)phenyl)acetic acid | GTPL9042 | KHK7580KHK7580 | E58MLH082P | H43 | VJB96467 | DB12388 | Q27077250 | AKOS040741717 | MT-4580 | Evocalcet [INN] |

Storage

Room temperature

Specifications

Sinónimos

LMPK12110188 | DTXSID101132784 | EVOCALCET [MI] | (4-((3S)-3-(((1R)-1-(1-Naphthyl)ethyl)amino)-1-pyrrolidinyl)phenyl)acetic acid | GTPL9042 | KHK7580KHK7580 | E58MLH082P | H43 | VJB96467 | DB12388 | Q27077250 | AKOS040741717 | MT-4580 | Evocalcet [INN] |

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ALLOSTERIC MODULATOR, POSITIVE ALLOSTERIC MODULATOR

Mecanismo de acción

Calcium sensing receptor positive allosteric modulator

Propiedades del producto

• ALogP: 2.1

Nombres e identificadores

• Sonrisas canónicas: CC(C1=CC=CC2=CC=CC=C21)NC3CCN(C3)C4=CC=C(C=C4)CC(=O)O
• IUPAC Name: 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid
• InChIKey: RZNUIYPHQFXBAN-XLIONFOSSA-N
• INCHI: 1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
• Isómeros SMILES: C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCN(C3)C4=CC=C(C=C4)CC(=O)O
• PubChem CID: 71242808
• Peso molecular: 374.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Naphthalenes Dialkylarylamines Aniline and substituted anilines Aralkylamines Pyrroles Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - Naphthalene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Tertiary amine - Amino acid - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 374.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 374.199 Da
• Monoisotopic Mass: 374.199 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 517.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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