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GPR84 antagonist 3

CAT: 0931-T62918-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62918-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2815263-05-7
Target
Others, GPCR
Related Pathways
Others, Endocrinology/Hormones, GPCR/G Protein
Bioactivity
GPR84 Antagonist 3 (compound 42), a potent inhibitor of the G-protein-coupled receptor 84 (GPR84), exhibits a pIC50 value of 8.28, indicating strong antagonistic activity by inhibiting GTPγS. Additionally, it possesses a favorable pharmacokinetic profile, suitable for further research and development [1].
Smiles
C(C=1N=C(C(=NN1)C2=CC=C(CN3CCOCC3)C=C2)C4=CC=CC=C4)C=5C=6C(NC5)=CC=CC6
Molecular Formula
C29H27N5O
Molecular Weight
461.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

GPR84 antagonist 3
CAS Number2815263-05-7
PubChem CID164887573
IUPAC Name4-[[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl]morpholine
Molecular FormulaC29H27N5O
Molecular Weight461.6
XLogP4.1
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity643
SMILES
C1COCCN1CC2=CC=C(C=C2)C3=C(N=C(N=N3)CC4=CNC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C29H27N5O/c1-2-6-22(7-3-1)28-29(23-12-10-21(11-13-23)20-34-14-16-35-17-15-34)33-32-27(31-28)18-24-19-30-26-9-5-4-8-25(24)26/h1-13,19,30H,14-18,20H2
InChIKey
XGBKJLWLVCHTCR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GPR84 antagonist 3
CAS: 2815263-05-7
CID: 164887573
Formula: C29H27N5O
MW: 461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass461.22156050
Monoisotopic Mass461.22156050
Topological Polar Surface Area66.9 Ų
Heavy Atom Count35
Formal Charge0
Complexity643
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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