AMG 853 - Moligand™, ≥98%(HPLC) , G protein-coupled receptor 44 antagonist, CAS No.1169483-24-2, G protein-coupled receptor 44 antagonist

CAS: 1169483-24-2 Cat. No.: A286753 Formule: C₂₈H₂₇Cl₂FN₂O₆S Poids moléculaire: 609.49

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

2-[4-[4-(tert-butylcarbamoyl)-2-[(2-chloro-4-cyclopropylphenyl)sulfonylamino]phenoxy]-5-chloro-2-fluorophenyl]acetic acid | 2-(4-(4-(tert-butylcarbamoyl)-2-((2-chloro-4-cyclopropylphenyl)sulfonamido)phenoxy)-5-chloro-2-fluorophenyl)acetic acid | 2-(4-(4-(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

2-[4-[4-(tert-butylcarbamoyl)-2-[(2-chloro-4-cyclopropylphenyl)sulfonylamino]phenoxy]-5-chloro-2-fluorophenyl]acetic acid | 2-(4-(4-(tert-butylcarbamoyl)-2-((2-chloro-4-cyclopropylphenyl)sulfonamido)phenoxy)-5-chloro-2-fluorophenyl)acetic acid | 2-(4-(4-(

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Potent prostaglandin D2(PGD2, CRTH2) receptor antagonist (IC50values are 8 and 35 nM, respectively in plasma). Inhibits PGD2-induced down modulation of CRTH2 on CD16-granulocytes in human whole blood as well as PGD2-induced cAMP response in platelets. Inh

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

G protein-coupled receptor 44 antagonist

Pureté

≥98%(HPLC)

Propriétés du produit

• ALogP: 6

Noms et identifiants

• Pubchem Sid: 504770204
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770204
• Sourires canoniques: CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C(=C2)F)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)C4CC4)Cl
• IUPAC Name: 2-[4-[4-(tert-butylcarbamoyl)-2-[(2-chloro-4-cyclopropylphenyl)sulfonylamino]phenoxy]-5-chloro-2-fluorophenyl]acetic acid
• InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
• INCHI: 1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
• Isomères SMILES: CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C(=C2)F)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)C4CC4)Cl
• Poids moléculaire: 609.49
• Reaxy-Rn: 19406364
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19406364&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Sulfanilides Benzenesulfonamides Benzamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Organosulfonamides Aryl fluorides Aminosulfonyl compounds Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organochlorides Carbonyl compounds Organofluorides Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Benzoyl - Halobenzene - Chlorobenzene - Fluorobenzene - Organosulfonic acid amide - Aryl fluoride - Aryl halide - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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)

PTGDR Tclin Prostaglandin D2 receptor (3 Activities)

Discover Target: PTGDR

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

PTGDR2 Tchem Prostaglandin D2 receptor 2 (3 Activities)

Discover Target: PTGDR2

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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

PTGDR Tclin Prostanoid DP receptor (1356 Activities)

Discover Target: PTGDR

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

CYP3A5 Tclin Cytochrome P450 3A5 (525 Activities)

Discover Target: CYP3A5

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

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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

CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)

Discover Target: CYP2E1

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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

PTGDR2 Tchem G protein-coupled receptor 44 (4688 Activities)

Discover Target: PTGDR2

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

Homo sapiens (32628 Activities)

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

CYP2J2 Tchem Cytochrome P450 2J2 (258 Activities)

Discover Target: CYP2J2

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

UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

Discover Target: UGT2B7

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

UGT2B17 Tbio UDP-glucuronosyltransferase 2B17 (197 Activities)

Discover Target: UGT2B17

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

UGT2B4 Tbio UDP-glucuronosyltransferase 2B4 (139 Activities)

Discover Target: UGT2B4

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

UGT2B15 Tbio UDP-glucuronosyltransferase 2B15 (172 Activities)

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

UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)

Discover Target: UGT1A1

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

UGT1A6 Tbio UDP-glucuronosyltransferase 1-6 (221 Activities)

Discover Target: UGT1A6

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

UGT1A7 Tbio UDP-glucuronosyltransferase 1-7 (106 Activities)

Discover Target: UGT1A7

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

UGT1A8 Tbio UDP-glucuronosyltransferase 1-8 (233 Activities)

Discover Target: UGT1A8

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

UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)

Discover Target: UGT1A9

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

UGT1A10 Tbio UDP-glucuronosyltransferase 1-10 (257 Activities)

Discover Target: UGT1A10

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

CYP3A7 Tclin Cytochrome P450 3A7 (35 Activities)

Discover Target: CYP3A7

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

UGT1A3 Tbio UDP-glucuronosyltransferase 1-3 (217 Activities)

Discover Target: UGT1A3

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

Cibles associées (non humaines)

CAPN1 Calpain 1 (219 Activities)

Discover Target: CAPN1

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

Cavia porcellus (23802 Activities)

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Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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Cynomolgus monkey (4946 Activities)

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Liver microsome (341 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 60.95, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 60.95, Max Conc. mM: 100
• Poids moléculaire: 609.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 608.095 Da
• Monoisotopic Mass: 608.095 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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