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Chemical structure of GPR55 agonist 4

GC73616

GPR55 agonist 4

Also known as 5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1,2,4-triazin-6-yl]-3-methyl-1,3-benzoxazol-2-one

GPR55 agonist 4 (Compound 28) is a GPR55 agonist (EC50: 131 nM, and 1·41 nM for hGPR55 and rGPR55)

ChemicalCAS3006105-55-8MW365.36FormulaC19H16FN5O2
CAS number
3006105-55-8
Molecular weight
365.36
Formula
C19H16FN5O2
Solubility
DMSO : 100 mg/mL (273·70 mM; ultrasonic and warming and heat to 60°C)
InChIKey
YMMHFOXSAMBHAZ-LLVKDONJSA-N
Catalogue number
GC73616
Brand
GLPBIO
Computed properties PubChem CID 169260350 · XLogP 2.6 · TPSA 80.2 Ų · H-bond donors 1
XLogP
2.6
TPSA
80.2 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
27

SMILES C[C@H](C1=CC=C(C=C1)F)NC2=NC=C(N=N2)C3=CC4=C(C=C3)OC(=O)N4C

Computed descriptors from PubChem (CID 169260350), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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