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BI-671800

CAT: 0804-HY-114141-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114141-01Size:1 mg
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Description
BI-671800 is a highly specific and potent antagonist of chemoattractant receptor-homologous molecule on Th2 cells (DP2/CRTH2), with IC50 values of 4.5 nM and 3.7 nM for PGD2 binding to CRTH2 in hCRTH2 and mCRTH2 transfected cells, respectively[1]. BI-671800 has potential for the treatment of poorly controlled asthma[2].
CAS Number
1093108-50-9
Product Name Alternative
Cyclopamine-KAAD
UNSPSC
12352005
Target
CRTH2 (GPR44) ; Prostaglandin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Endocrinology
Assay Protocol
https://www.medchemexpress.com/BI-671800.html
Concentration
10mM
Purity
99.36
Solubility
DMSO : 135 mg/mL (ultrasonic)
Smiles
O=C(O)CC1=C(N(C)C)N=C(CC2=CC=C(NC(C3=CC=C(C(F)(F)F)C=C3)=O)C=C2)N=C1N(C)C
Molecular Formula
C25H26F3N5O3
Molecular Weight
501.50
References & Citations
[1]Boehme SA, et al. A small molecule CRTH2 antagonist inhibits FITC-induced allergic cutaneous inflammation. Int Immunol. 2009 Jan;21 (1) :81-93.|[2]Miller D, et al. A randomized study of BI 671800, a CRTH2 antagonist, as add-on therapy in poorly controlled asthma. Allergy Asthma Proc. 2017 Mar 1;38 (2) :157-164.|[3]Lukacs NW, et al. CRTH2 antagonism significantly ameliorates airway hyperreactivity and downregulates inflammation-induced genes in a mouse model of airway inflammation. Am J Physiol Lung Cell Mol Physiol. 2008 Nov;295 (5) :L767-79.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
DP

Chemical Information

Bi-671800

Bi 671800 has been used in trials studying the treatment of Asthma and Rhinitis, Allergic, Perennial.

CAS Number1093108-50-9
PubChem CID45270144
IUPAC Name2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
Molecular FormulaC25H26F3N5O3
Molecular Weight501.5
XLogP4.3
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity717
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
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
Chemical Structure
2D Structure
2D structure of Bi-671800
CAS: 1093108-50-9
CID: 45270144
Formula: C25H26F3N5O3
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass501.19877419
Monoisotopic Mass501.19877419
Topological Polar Surface Area98.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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C07211-25mgBI-671800
A18902-100BI-671800 100mg
A18902-10BI-671800 10mg
A18902-1BI-671800 1mg
A18902-200BI-671800 200mg
A18902-50BI-671800 50mg
A18902-25BI-671800 25mg
A18902-5BI-671800 5mg

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