BI-671800 - ≥98% , G protein-coupled receptor 44 antagonist, CAS No.1093108-50-9, G protein-coupled receptor 44 antagonist

CAS: 1093108-50-9 Cat. No.: B412421 Molecular Weight: 501.5

GRADE & PURITY ≥98%

Synonyms

NCGC00345797-02 | AC-30903 | Actimis | BI671800 | BI-671800 | 5-Pyrimidineacetic acid, 4,6-bis(dimethylamino)-2-((4-((4-(trifluoromethyl)benzoyl)amino)phenyl)methyl)- | 2-(4,6-bis(dimethylamino)-2-(4-(4-(trifluoromethyl)benzamido)benzyl)pyrimidin-5-yl)ace

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

BI-671800 BI-671800 (AP-761, Cmpd A) is a highly specific and potent antagonist of chemoattractant receptor-homologous molecule on Th2 cells (DP2/CRTH2) with IC50 of 4.5 nM and 3.7 nM for PGD2 binding to human CRTH2 and murine CRTH2, respectively. BI-671800 is associated with a small improvement in FEV1 in symptomatic controller-naïve asthma patients, and in patients on ICS.

Targets

murine CRTH2 (Cell-free assay); human CRTH2 (Cell-free assay) 3.7 nM; 4.5 nM

Specifications

Synonyms

NCGC00345797-02 | AC-30903 | Actimis | BI671800 | BI-671800 | 5-Pyrimidineacetic acid, 4, 6-bis(dimethylamino)-2-((4-((4-(trifluoromethyl)benzoyl)amino)phenyl)methyl)- | 2-(4, 6-bis(dimethylamino)-2-(4-(4-(trifluoromethyl)benzamido)benzyl)pyrimidin-5-yl)ace

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BI-671800 (AP-761, Cmpd A) is a highly specific and potent antagonist of chemoattractant receptor-homologous molecule on Th2 cells (DP2/CRTH2) with IC50 of 4.5 nM and 3.7 nM for PGD2 binding to human CRTH2 and murine CRTH2, respectively. BI-671800 is asso

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

G protein-coupled receptor 44 antagonist

Purity

≥98%

Product Properties

• ALogP: 4.3

Names and Identifiers

• Pubchem Sid: 504770570
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770570
• Canonical Smiles: CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N(C)C)CC(=O)O
• IUPAC Name: 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• InChIKey: XEOSTBFUCNZKGS-UHFFFAOYSA-N
• INCHI: 1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)
• Isomeric SMILES: CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N(C)C)CC(=O)O
• Molecular Weight: 501.5
• Reaxy-Rn: 18799793
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18799793&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Trifluoromethylbenzenes Benzamides Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Dialkylarylamine - Aminopyrimidine - Imidolactam - Pyrimidine - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Amine - Hydrocarbon derivative - Carbonyl group - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

PTGDR2 Tchem Prostaglandin D2 receptor 2 (1 Activities)

Discover Target: PTGDR2

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

PTGIR Tclin Prostanoid IP receptor (1280 Activities)

Discover Target: PTGIR

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

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

Discover Target: TBXA2R

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

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (199.4 mM); Water: Insoluble; Ethanol: Insoluble
• Sensitivity: light sensitive
• Molecular Weight: 501.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 501.199 Da
• Monoisotopic Mass: 501.199 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 717.000
• 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