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MrgprX2 antagonist-5

CAT: 0931-T40176Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T40176Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2527815-74-1
Target
Others, MRGPR
Related Pathways
Others, GPCR/G Protein
Bioactivity
MrgprX2 antagonist-5, which acts as a potent antagonist of MrgprX2. It exhibits the ability to effectively inhibit the activity of MrgprX2, making it an ideal candidate for research related to inflammatory skin disorders.
Smiles
Fc1cc(c2NC(NCc3ncccc3F)=NS(=O)(=O)c2c1)-c1ccccc1Cl |c:16|
Molecular Formula
C19H13ClF2N4O2S
Molecular Weight
434.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-(2-chlorophenyl)-7-fluoro-3-{[(3-fluoropyridin-2-yl)methyl]amino}-4H-1lambda6,2,4-benzothiadiazine-1,1-dione
CAS Number2527815-74-1
PubChem CID155256305
IUPAC Name5-(2-chlorophenyl)-7-fluoro-N-[(3-fluoro-2-pyridinyl)methyl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
Molecular FormulaC19H13ClF2N4O2S
Molecular Weight434.8
XLogP3.3
Topological Polar Surface Area91.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity719
SMILES
C1=CC=C(C(=C1)C2=C3C(=CC(=C2)F)S(=O)(=O)NC(=NCC4=C(C=CC=N4)F)N3)Cl
InChI
InChI=1S/C19H13ClF2N4O2S/c20-14-5-2-1-4-12(14)13-8-11(21)9-17-18(13)25-19(26-29(17,27)28)24-10-16-15(22)6-3-7-23-16/h1-9H,10H2,(H2,24,25,26)
InChIKey
XTNAHJLZTBDLFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(2-chlorophenyl)-7-fluoro-3-{[(3-fluoropyridin-2-yl)methyl]amino}-4H-1lambda6,2,4-benzothiadiazine-1,1-dione
CAS: 2527815-74-1
CID: 155256305
Formula: C19H13ClF2N4O2S
MW: 434.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.8
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass434.0415809
Monoisotopic Mass434.0415809
Topological Polar Surface Area91.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity719
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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