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NVP-QAV680

CAT: 0804-HY-12284Size: 1 EachDry Ice: NoHazardous: No
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Description
NVP-QAV680 is a potent and selective CRTh2 receptor antagonist with low nanomolar (nM) functional potency to inhibit CRTh2-driven activation of human eosinophils and Th2 lymphocytes. NVP-QAV680 exhibits good oral bioavailability and demonstrates efficacy in CRTh2-dependent mechanisms and allergic disease models in rats[1][2].
CAS Number
872365-16-7
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
Assay Protocol
https://www.medchemexpress.com/nvp-qav680.html
Solubility
10 mM in DMSO
Smiles
O=C(O)CC1=C(C)N(CC2=CC=C(S(=O)(C)=O)C=C2)C3=NC=CC=C31
Molecular Formula
C18H18N2O4S
Molecular Weight
358.41
References & Citations
[1]Sandham DA, et al. Discovery and characterization of NVP-QAV680, a potent and selective CRTh2 receptor antagonist suitable for clinical testing in allergic diseases. Bioorg Med Chem. 2013 Nov 1;21 (21) :6582-91.|[2]Discovery and characterization of NVP-QAV680, a potent and selective CRTh2 receptor antagonist suitable for clinical testing in allergic diseases
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Qav-680

QAV680 has been used in trials studying the treatment of Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis.

CAS Number872365-16-7
PubChem CID11508736
IUPAC Name2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
Molecular FormulaC18H18N2O4S
Molecular Weight358.4
XLogP2
Topological Polar Surface Area97.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity580
SMILES
CC1=C(C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)N=CC=C2)CC(=O)O
InChI
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKey
YOPFAMROKXHVCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Qav-680
CAS: 872365-16-7
CID: 11508736
Formula: C18H18N2O4S
MW: 358.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass358.09872823
Monoisotopic Mass358.09872823
Topological Polar Surface Area97.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity580
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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