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LY2940094 tartrate

CAT: 0013-GTR19197156-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197156-01Size:25 mg
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Description
LY-2940094 is a selective nociceptin receptor (NOP) antagonist investigated for its therapeutic potential in major depressive disorder and alcohol use disorder. Preclinical in vivo studies have demonstrated its efficacy in animal models of depression and addiction-related behaviors.
CAS Number
1307245-87-9
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Smiles
[C@@H] ([C@H] (C (O) =O) O) (C (O) =O) O.FC1 (F) C2=C (C3 (OC1) CCN (CC4=CN (N=C4C) C5=C (CO) C=CC=N5) CC3) SC (Cl) =C2
Molecular Formula
C26H29ClF2N4O8S
Molecular Weight
631.04
Storage Conditions
-20°C
Notes
For research use only.

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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