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BI-671800 - 10mM in DMSO, high purity , CAS No.1093108-50-9, G protein-coupled receptor 44 antagonist

    Grade & Purity:
  • 10mM in DMSO
In stock
Item Number
B420563
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Availability
Price Qty
B420563-1ml
1ml
Available within 4-8 weeks(?)
Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!
$252.90

Prostaglandin Receptor Antagonists

Basic Description

Synonyms BI-671800 | 1093108-50-9 | BI 671800 | 5-Pyrimidineacetic acid, 4,6-bis(dimethylamino)-2-((4-((4-(trifluoromethyl)benzoyl)amino)phenyl)methyl)- | AP-761 | BI671800 | CHEMBL551813 | 721F767LHB | 2-(4,6-bis(dimethylamino)-2-(4-(4-(trifluoromethyl)benzamido)benzyl)pyrimidin
Specifications & Purity 10mM in DMSO
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 Temp Store at -80°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
Product Description

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

Taxonomic Classification

Taxonomy Tree

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

Product Properties

ALogP 4.3

Associated Targets(Human)

PTGDR2 Tchem Prostaglandin D2 receptor 2 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
PTGIR Tclin Prostanoid IP receptor (1280 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PTGDR Tclin Prostanoid DP receptor (1356 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PTGDR2 Tchem G protein-coupled receptor 44 (4688 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
INCHI 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)
InChIKey XEOSTBFUCNZKGS-UHFFFAOYSA-N
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
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=

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

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

Solution Calculators

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