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Chemical structure of MrgprX2 antagonist-5

GC75296

MrgprX2 antagonist-5

Also known as 5-(2-chlorophenyl)-7-fluoro-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine

MrgprX2 antagonist-5 is an MrgprX2 antagonist extracted from patent WO2020223255A1, example 16

ChemicalCAS2527815-74-1MW434.85FormulaC19H13ClF2N4O2S
CAS number
2527815-74-1
Molecular weight
434.85
Formula
C19H13ClF2N4O2S
Solubility
DMSO： 20 mg/mL (45·99 mM; ultrasonic and warming and heat to 60°C)
InChIKey
XTNAHJLZTBDLFR-UHFFFAOYSA-N
Catalogue number
GC75296
Brand
GLPBIO
Computed properties PubChem CID 155256305 · XLogP 3.3 · TPSA 91.8 Ų · H-bond donors 2
XLogP
3.3
TPSA
91.8 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
29

SMILES C1=CC=C(C(=C1)C2=C3C(=CC(=C2)F)S(=O)(=O)NC(=NCC4=C(C=CC=N4)F)N3)Cl

Computed descriptors from PubChem (CID 155256305), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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