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TRPA1-IN-1

CAT: 0013-GTR19189175Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189175Size:5 mg
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Description
TRPA1-IN-1 is a potent and selective small molecule antagonist of the Transient Receptor Potential Ankyrin 1 (TRPA1) ion channel. It exhibits significant oral bioavailability, making it a valuable pharmacological tool for investigating TRPA1-mediated pathways in both in vitro assays and in vivo pain and inflammation models.
CAS Number
2376824-92-7
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
Cn1cnc2ncn (Cc3nc (no3) [C@@H]3CO[C@H] (C3) c3ccc (Cl) cc3) c (=O) c12
Molecular Formula
C19H17ClN6O3
Molecular Weight
412.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trpa1-IN-1
CAS Number2376824-92-7
PubChem CID139486474
IUPAC Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
Molecular FormulaC19H17ClN6O3
Molecular Weight412.8
XLogP1.6
Topological Polar Surface Area98.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity645
SMILES
CN1C=NC2=C1C(=O)N(C=N2)CC3=NC(=NO3)[C@H]4C[C@@H](OC4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKey
UGLQOTZNBCEHHB-GXTWGEPZSA-N
Chemical Structure
2D Structure
2D structure of Trpa1-IN-1
CAS: 2376824-92-7
CID: 139486474
Formula: C19H17ClN6O3
MW: 412.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.8
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass412.1050661
Monoisotopic Mass412.1050661
Topological Polar Surface Area98.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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