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MrgprX2 antagonist-1

CAT: 0931-T40270Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T40270Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2642162-06-7
Target
MRGPR
Related Pathways
GPCR/G Protein
Purity
0.998
Bioactivity
MrgprX2 antagonist-1 (compound E23) is a MrgprX2 antagonist applicable to cutaneous inflammation.
Smiles
C(C=1SC(NC(N(C[C@H](C(F)(F)F)O)CC)=O)=NN1)C2=CC(F)=CC(F)=C2
Molecular Formula
C15H15F5N4O2S
Molecular Weight
410.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MrgprX2 antagonist-1
CAS Number2642162-06-7
PubChem CID162641702
IUPAC Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
Molecular FormulaC15H15F5N4O2S
Molecular Weight410.4
XLogP2.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity491
SMILES
CCN(C[C@H](C(F)(F)F)O)C(=O)NC1=NN=C(S1)CC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C15H15F5N4O2S/c1-2-24(7-11(25)15(18,19)20)14(26)21-13-23-22-12(27-13)5-8-3-9(16)6-10(17)4-8/h3-4,6,11,25H,2,5,7H2,1H3,(H,21,23,26)/t11-/m1/s1
InChIKey
QJCRGWUNWPWJCQ-LLVKDONJSA-N
Chemical Structure
2D Structure
2D structure of MrgprX2 antagonist-1
CAS: 2642162-06-7
CID: 162641702
Formula: C15H15F5N4O2S
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass410.08358772
Monoisotopic Mass410.08358772
Topological Polar Surface Area107 Ų
Heavy Atom Count27
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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