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TRPA1 Antagonist 1

CAT: 0013-GTR19204585-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204585-01Size:25 mg
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Description
TRPA1 Antagonist 1 is a potent, selective TRPA1 channel blocker with an IC50 of 8 nM. This compound is administered as a methylene phosphate prodrug, which is metabolized in vivo to release the active parent molecule. It is a valuable research tool for investigating TRPA1-mediated pathways in pain, inflammation, and respiratory models, both in cellular assays and animal studies.
CAS Number
1984825-08-2
Field of Research
Neuroscience; Pharmacology & Drug Discovery, Pharmacology & Drug Discovery
Smiles
C[C@H]1[C@@H] (C[C@@H] (C (N (Cc2c (F) cnc (c3cnc (C (F) (F) F) nc3) c2) COP ([O-]) ([O-]) =O) =O) N1S (=O) (c4ccc (F) cc4) =O) F.[Na+].[Na+]
Molecular Formula
C24H20F6N5Na2O7PS
Molecular Weight
713.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

disodium;[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl phosphate
CAS Number1984825-08-2
PubChem CID140738787
IUPAC Namedisodium;[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl phosphate
Molecular FormulaC24H20F6N5Na2O7PS
Molecular Weight713.5
Topological Polar Surface Area177
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity1140
SMILES
C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)N(CC3=CC(=NC=C3F)C4=CN=C(N=C4)C(F)(F)F)COP(=O)([O-])[O-])F.[Na+].[Na+]
InChI
InChI=1S/C24H22F6N5O7PS.2Na/c1-13-18(26)7-21(35(13)44(40,41)17-4-2-16(25)3-5-17)22(36)34(12-42-43(37,38)39)11-14-6-20(31-10-19(14)27)15-8-32-23(33-9-15)24(28,29)30;;/h2-6,8-10,13,18,21H,7,11-12H2,1H3,(H2,37,38,39);;/q;2*+1/p-2/t13-,18+,21-;;/m0../s1
InChIKey
GAZUMLLDAGRHKZ-IFUMFIRSSA-L
Chemical Structure
2D Structure
2D structure of disodium;[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl phosphate
CAS: 1984825-08-2
CID: 140738787
Formula: C24H20F6N5Na2O7PS
MW: 713.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight713.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass713.05206370
Monoisotopic Mass713.05206370
Topological Polar Surface Area177 Ų
Heavy Atom Count46
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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