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LY3526318

CAT: 0013-GTR19263076-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263076-02Size:50 mg
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Description
LY3526318 is an orally active, selective TRPA1 antagonist with an IC50 of 5-6 μM. It blocks the TRPA1 channel, inhibiting pain signal transduction mediated by this channel and demonstrating analgesic activity. LY3526318 is primarily utilized in research related to chronic pain, such as diabetic peripheral neuropathic pain, chronic lower back pain, and osteoarthritis-induced pain.
CAS Number
1889218-34-1
Field of Research
Pharmacology & Drug Discovery
Smiles
[C@@H] (C (NC=1N=C (C=CC1) C=2C=NC (C (F) (F) F) =NC2) =O) (C) N3C4=C (N (C) C (=O) N (CC5=NC (C) =NO5) C4=O) N=C3
Molecular Formula
C23H19F3N10O4
Molecular Weight
556.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-2-(3-Methyl-1-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CAS Number1889218-34-1
PubChem CID118961431
IUPAC Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
Molecular FormulaC23H19F3N10O4
Molecular Weight556.5
XLogP1.2
Topological Polar Surface Area165
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity968
SMILES
CC1=NOC(=N1)CN2C(=O)C3=C(N=CN3[C@@H](C)C(=O)NC4=CC=CC(=N4)C5=CN=C(N=C5)C(F)(F)F)N(C2=O)C
InChI
InChI=1S/C23H19F3N10O4/c1-11(19(37)32-15-6-4-5-14(31-15)13-7-27-21(28-8-13)23(24,25)26)36-10-29-18-17(36)20(38)35(22(39)34(18)3)9-16-30-12(2)33-40-16/h4-8,10-11H,9H2,1-3H3,(H,31,32,37)/t11-/m0/s1
InChIKey
UMRMICUACMEDEJ-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(3-Methyl-1-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CAS: 1889218-34-1
CID: 118961431
Formula: C23H19F3N10O4
MW: 556.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.5
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass556.15428361
Monoisotopic Mass556.15428361
Topological Polar Surface Area165 Ų
Heavy Atom Count40
Formal Charge0
Complexity968
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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