LY-2940094 - Moligand™, ≥98% , Nociceptin receptor antagonist, CAS No.1307245-86-8, Nociceptin receptor antagonist

CAS: 1307245-86-8 Cat. No.: L412379 Molecular Weight: 480.96

GRADE & PURITY Moligand™, ≥98%

Synonyms

1307245-86-8 | LY 2940094 - Bio-X | UNII-4I67US2V8Q | DTXSID201336137 | 2-(3-Methyl-4-((2-chloro-4,4-difluorospiro(5H-thieno(2,3-C)pyran-7,4'-piperidine)-1'-yl)methyl)-1H-pyrazole-1-yl)pyridine-3-methanol | (2-(4-((2-Chloro-4,4-difluoro-spiro(5H-thieno(2,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

LY-2940094 is a potent, selective and orally available antagonist of nociceptin receptor (NOP receptor) with Ki of 0.105 nM and Kb of 0.166 nM. LY-2940094 reduces ethanol self-administration in animal models.

Specifications

Synonyms

1307245-86-8 | LY 2940094 - Bio-X | UNII-4I67US2V8Q | DTXSID201336137 | 2-(3-Methyl-4-((2-chloro-4, 4-difluorospiro(5H-thieno(2, 3-C)pyran-7, 4'-piperidine)-1'-yl)methyl)-1H-pyrazole-1-yl)pyridine-3-methanol | (2-(4-((2-Chloro-4, 4-difluoro-spiro(5H-thieno(2,

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

LY-2940094 is a potent, selective and orally available antagonist of nociceptin receptor (NOP receptor) with Ki of 0.105 nM and Kb of 0.166 nM. LY-2940094 reduces ethanol self-administration in animal models.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Nociceptin receptor antagonist

Purity

≥98%

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO
• 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]pyridin-3-yl]methanol
• InChIKey: NKQHBJNRBKHUQR-UHFFFAOYSA-N
• INCHI: 1S/C22H23ClF2N4O2S/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/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
• Isomeric SMILES: CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO
• Alternate CAS: 1307245-86-8
• MeSH Entry Terms: 2-(4-((2-chloro-4,4-difluorospiro(5H-thieno(2,3-c)pyran-7,4'-piperidine)-1'-yl)methyl)-3-methylpyrazol-1-yl)-3-pyridyl)methanol;LY2940094
• Molecular Weight: 480.96
• Reaxy-Rn: 21412543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21412543&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Thienopyrans 2,3,5-trisubstituted thiophenes Aralkylamines Pyrans Piperidines Aryl chlorides Pyrazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organochlorides Aromatic alcohols Organofluorides Alkyl fluorides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-pyrazolylpyridine - Thienopyran - 2,3,5-trisubstituted thiophene - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Pyran - Azole - Heteroaromatic compound - Pyrazole - Thiophene - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Azacycle - Ether - Oxacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

OPRL1 Tchem Nociceptin receptor (1 Activities)

Discover Target: OPRL1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 481.000 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 480.12 Da
• Monoisotopic Mass: 480.12 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1