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TRPA1-IN-1

CAT: 0931-T39935Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39935Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2376824-92-7
Target
Others, TRP/TRPV Channel
Related Pathways
Others, Membrane transporter/Ion channel
Bioactivity
TRPA1-IN-1 is a potent and selective antagonist of the TRPA1 channel, with significant oral bioavailability as a small molecule.
Smiles
Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12
Molecular Formula
C19H17ClN6O3
Molecular Weight
412.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
HY-142214TRPA1-IN-1
HY-173471TRPA1 agonist-1
MBS5767782TRPA1 Antagonist 1
RA25013TRPA1
HY-179503PDE/TRPA1/CHIT1-IN-1
A19692-100TRPA1 Antagonist 1 100mg
A19692-50TRPA1 Antagonist 1 50mg
A19692-5TRPA1 Antagonist 1 5mg
A19692-10TRPA1 Antagonist 1 10mg
A19692-1TRPA1 Antagonist 1 1mg

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