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V116517

CAT: 0804-HY-12914Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-12914Size:1 Each
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Description
V116517 is a potent, orally active transient receptor potential vanilloid (TRPV1) antagonist. V116517 shows potent activity in inhibiting both capsaicin (CAP) - and acid (pH 5) -induced currents in rat DRG neurons expressing native TRPV (IC50=423.2 nM for CAP; IC50=180.3 nM for acid) . V116517 can be used for the research of pain[1].
CAS Number
1073616-61-1
UNSPSC
12352005
Target
TRP Channel
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/v116517.html
Solubility
10 mM in DMSO
Smiles
O=C(N1CC=C(C2=NC=C([C@H](O)CO)C=C2Cl)CC1)NC3=NC=C(C(F)(F)F)C=C3
Molecular Formula
C19H18ClF3N4O3
Molecular Weight
442.82
References & Citations
[1]Laykea Tafesse, et al. Structure-activity relationship studies and discovery of a potent transient receptor potential vanilloid (TRPV1) antagonist 4-[3-chloro-5-[ (1S) -1,2-dihydroxyethyl]-2-pyridyl]-N-[5- (trifluoromethyl) -2-pyridyl]-3,6-dihydro-2H-pyridine-1-carboxamide (V116517) as a clinical candidate for pain management. J Med Chem. 2014 Aug 14;57 (15) :6781-94.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
TRPV1

Chemical Information

V-116517

V116517 is under investigation in clinical trial NCT01688947 (Analgesic Efficacy and Safety of V116517 in Subjects With Moderate to Severe Chronic Pain Due to Postherpetic Neuralgia (PHN)).

CAS Number1073616-61-1
PubChem CID57770545
IUPAC Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
Molecular FormulaC19H18ClF3N4O3
Molecular Weight442.8
XLogP1.2
Topological Polar Surface Area98.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity637
SMILES
C1CN(CC=C1C2=C(C=C(C=N2)[C@@H](CO)O)Cl)C(=O)NC3=NC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H18ClF3N4O3/c20-14-7-12(15(29)10-28)8-25-17(14)11-3-5-27(6-4-11)18(30)26-16-2-1-13(9-24-16)19(21,22)23/h1-3,7-9,15,28-29H,4-6,10H2,(H,24,26,30)/t15-/m1/s1
InChIKey
BMWVHVOIXZOJTJ-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of V-116517
CAS: 1073616-61-1
CID: 57770545
Formula: C19H18ClF3N4O3
MW: 442.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.8
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass442.1019526
Monoisotopic Mass442.1019526
Topological Polar Surface Area98.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity637
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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CatalogName
M39446-01V116517

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