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LY2940094 (tartrate)

CAT: 0804-HY-114452A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114452A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
LY2940094 (BTRX-246040) tartrate is a potent, brain penetrant, selective and orally available N/OFQ peptide (NOP) receptor antagonist with high affinity (Ki=0.105 nM) and antagonist potency (Kb=0.166 nM) . LY2940094 tartrate reduces Ethanol self-administration and Ethanol seeking in animal models[1].
CAS Number
1307245-87-9
Product Name Alternative
BTRX-246040 (tartrate)
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Opioid Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/LY-2940094_tartrate.html
Concentration
10mM
Purity
99.66
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
OCC1=CC=CN=C1N2N=C(C)C(CN3CCC4(C5=C(C=C(Cl)S5)C(F)(F)CO4)CC3)=C2.O=C(O)[C@H](O)[C@@H](O)C(O)=O
Molecular Formula
C26H29ClF2N4O8S
Molecular Weight
631.05
Precautions
H302, H315, H319, H335
References & Citations
[1]Rorick-Kehn LM, et al. A Novel, Orally Bioavailable Nociceptin Receptor Antagonist, LY2940094, Reduces Ethanol Self-Administration and Ethanol Seeking in Animal Models. Alcohol Clin Exp Res. 2016 May;40 (5) :945-54.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
NOP Receptor/ORL1

Chemical Information

LY-2940094 tartrate
CAS Number1307245-87-9
PubChem CID138991570
IUPAC Name[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methanol;(2R,3R)-2,3-dihydroxybutanedioic acid
Molecular FormulaC26H29ClF2N4O8S
Molecular Weight631.0
Topological Polar Surface Area207
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity806
SMILES
CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C22H23ClF2N4O2S.C4H6O6/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey
CQKWYQOOVWQULQ-LREBCSMRSA-N
Chemical Structure
2D Structure
2D structure of LY-2940094 tartrate
CAS: 1307245-87-9
CID: 138991570
Formula: C26H29ClF2N4O8S
MW: 631.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass630.1362691
Monoisotopic Mass630.1362691
Topological Polar Surface Area207 Ų
Heavy Atom Count42
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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