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BAN ORL 24 - ≥98%, high purity , CAS No.475150-69-7, Antagonist of NOP receptor
Basic Description
Synonyms
(2R)-1-(Phenylmethyl)-N-[3-(spiro[i sobenzofuran-1(3H),4'-piperidin]-1-yl)propyl-2-pyrrolidinecarboxamide
Specifications & Purity
Moligand™, ≥98%
Storage Temp
Room temperature,Desiccated
Shipped In
Normal
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of NOP receptor
Product Description
BAN ORL 24 is a potent and selective NOP (also known as KOR-3) receptor antagonist (IC|50|values are 0.27, 2500, 6700 and > 10000 nM for NOP, κ-, μ- and δ-receptors respectively). BAN ORL 24 Inhibits nociceptin-induced stimulation of [35S]-GTPγS binding and Ca|2+|mobilization in CHO cells|in vitro|and antagonizes NOP agonist-induced reduction in locomotor activity|in vivo|.BAN ORL 24 can is also a brain penetrant.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent
Proline and derivatives
Alternative Parents
Alpha amino acid amides Isobenzofurans Isocoumarans Benzylamines Pyrrolidinecarboxamides Phenylmethylamines Aralkylamines N-alkylpyrrolidines Piperidines Secondary carboxylic acid amides Trialkylamines Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Proline or derivatives - Alpha-amino acid amide - Isocoumaran - Isobenzofuran - Pyrrolidine-2-carboxamide - Benzylamine - Pyrrolidine carboxylic acid or derivatives - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - N-alkylpyrrolidine - Benzenoid - Piperidine - Pyrrolidine - Tertiary aliphatic amine - Secondary carboxylic acid amide - Carboxamide group - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2R)-1-benzyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide
INCHI
InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
InChIKey
MAKMQGKJURAJEN-RUZDIDTESA-N
Smiles
C1CC(N(C1)CC2=CC=CC=C2)C(=O)NCCCN3CCC4(CC3)C5=CC=CC=C5CO4
Isomeric SMILES
C1C[C@@H](N(C1)CC2=CC=CC=C2)C(=O)NCCCN3CCC4(CC3)C5=CC=CC=C5CO4
Molecular Weight
433.59
Reaxy-Rn
24312161
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24312161&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in water (100 mM), and DMSO (100 mM).
Specific Rotation[α]
α20/D +10°, c = 1 in water
Molecular Weight
433.600 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
7
Exact Mass
433.273 Da
Monoisotopic Mass
433.273 Da
Topological Polar Surface Area
44.800 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
612.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
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