encaleret - Moligand™ , Allosteric modulator of CaS receptor, CAS No.E610123, Allosteric modulator of CaS receptor

CAS: E610123 Cat. No.: E610123 PubChem CID: 46917559

GRADE & PURITY Moligand™

Synonyms

ENCALERET | Encaleret (USAN) | EF8081AQ6G | Encaleret [INN] | GTPL9474 | 2'-((1R)-1-((2R)-3-((1-(4-CHLORO-3-FLUOROPHENYL)-2-METHYLPROPAN-2-YL)AMINO)-2-HYDROXYPROPOXY)ETHYL)-3-METHYL(1,1'-BIPHENYL)-4-CARBOXYLIC ACID | (1,1'-Biphenyl)-4-carboxylic acid, 2'-

Storage

Room temperature

Specifications

Synonymes

ENCALERET | Encaleret (USAN) | EF8081AQ6G | Encaleret [INN] | GTPL9474 | 2'-((1R)-1-((2R)-3-((1-(4-CHLORO-3-FLUOROPHENYL)-2-METHYLPROPAN-2-YL)AMINO)-2-HYDROXYPROPOXY)ETHYL)-3-METHYL(1,1'-BIPHENYL)-4-CARBOXYLIC ACID | (1,1'-Biphenyl)-4-carboxylic acid, 2'-

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

ALLOSTERIC MODULATOR

Mécanisme d'action

Allosteric modulator of CaS receptor

Noms et identifiants

• Sourires canoniques: O[C@H](CNC(Cc1ccc(c(c1)F)Cl)(C)C)CO[C@@H](c1ccccc1c1ccc(c(c1)C)C(=O)O)C
• IUPAC Name: 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• InChIKey: UNFHDRVFEQPUEL-DENIHFKCSA-N
• INCHI: 1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1
• Isomères SMILES: CC1=C(C=CC(=C1)C2=CC=CC=C2[C@@H](C)OC[C@@H](CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C(=O)O
• PubChem CID: 46917559

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Amphetamines and derivatives Phenylpropanes Benzoic acids Benzylethers Benzoyl derivatives Toluenes Aralkylamines Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Amino acids 1,2-aminoalcohols Secondary alcohols Carboxylic acids Dialkylamines Dialkyl ethers Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Amphetamine or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzylether - Phenylpropane - Benzoyl - Toluene - Aralkylamine - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Amino acid - Secondary alcohol - Amino acid or derivatives - 1,2-aminoalcohol - Secondary amine - Ether - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Dialkyl ether - Organic oxide - Alcohol - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Cibles associées (humaines)

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)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 514.000 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 513.208 Da
• Monoisotopic Mass: 513.208 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 694.000
• 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

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is E610123. InChIKey UNFHDRVFEQPUEL-DENIHFKCSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.