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GPR84 antagonist 2

CAT: 0804-HY-145697-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145697-01Size:5 mg
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Description
GPR84 antagonist 2 (compound 33) is a potent, selective, and orally active GPR84 antagonist (IC50=8.95 nM) . GPR84 antagonist 2 shows improved potency in the calcium mobilization assay and the ability to inhibit the chemotaxis of neutrophils and macrophages upon GPR84 activation. GPR84 antagonist 2 has the potential for the research of ulcerative colitis[1].
CAS Number
2244269-74-5
UNSPSC
12352005
Target
GPR84
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/gpr84-antagonist-2.html
Concentration
10mM
Purity
99.06
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
O=P(OC1=CC2=C(SC3=C1C=CC=C3)C=CC=C2Cl)(OC4=CC5=C(SC6=C4C=CC=C6)C=CC=C5Cl)O[Na]
Molecular Formula
C28H16Cl2NaO4PS2
Molecular Weight
605.42
References & Citations
[1]Chen LH, et al. Phosphodiesters as GPR84 Antagonists for the Treatment of Ulcerative Colitis. J Med Chem. 2022;65 (5) :3991-4006.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

GPR84 antagonist 2
CAS Number2244269-74-5
PubChem CID153309767
IUPAC Namesodium bis(4-chlorobenzo[b][1]benzothiepin-6-yl) phosphate
Molecular FormulaC28H16Cl2NaO4PS2
Molecular Weight605.4
Topological Polar Surface Area109
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity884
SMILES
C1=CC=C2C(=C1)C(=CC3=C(S2)C=CC=C3Cl)OP(=O)([O-])OC4=CC5=C(C=CC=C5Cl)SC6=CC=CC=C64.[Na+]
InChI
InChI=1S/C28H17Cl2O4PS2.Na/c29-21-9-5-13-27-19(21)15-23(17-7-1-3-11-25(17)36-27)33-35(31,32)34-24-16-20-22(30)10-6-14-28(20)37-26-12-4-2-8-18(24)26;/h1-16H,(H,31,32);/q;+1/p-1
InChIKey
JFIDCMUEKCPJLL-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of GPR84 antagonist 2
CAS: 2244269-74-5
CID: 153309767
Formula: C28H16Cl2NaO4PS2
MW: 605.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight605.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass603.9502380
Monoisotopic Mass603.9502380
Topological Polar Surface Area109 Ų
Heavy Atom Count38
Formal Charge0
Complexity884
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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