2-[2-Methoxybenzoyl[(R)-2-methoxy-3-[4-(N-stearylcarbamoyloxy)-piperidinocarbonyloxy]propoxycarbonyl]aminomethyl]-1-ethylpyridinium , Platelet activating factor receptor antagonist, CAS No.760911-49-7, Platelet activating factor receptor antagonist

CAS: 760911-49-7 Cat. No.: M670969 Molecular Weight: 826.1

Synonyms

NCGC00183020-01 | CHEMBL2110618 | Minopafant cation | 1-Ethyl-2-[[(2-methoxybenzoyl)[[(2R)-2-methoxy-3-[[[4-[[(octadecylamino)carbonyl]oxy]-1-piperidinyl]carbonyl]oxy]propoxy]carbonyl]amino]methyl]pyridinium | Minopafant ion | Pyridinium, 1-ethyl-2-[[(2-m

Storage

Room temperature

Specifications

Synonyms

NCGC00183020-01 | CHEMBL2110618 | Minopafant cation | 1-Ethyl-2-[[(2-methoxybenzoyl)[[(2R)-2-methoxy-3-[[[4-[[(octadecylamino)carbonyl]oxy]-1-piperidinyl]carbonyl]oxy]propoxy]carbonyl]amino]methyl]pyridinium | Minopafant ion | Pyridinium, 1-ethyl-2-[[(2-m

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Platelet activating factor receptor antagonist

Product Properties

• ALogP: 11.4

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OCC(COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC)OC
• IUPAC Name: [(2R)-3-[(1-ethylpyridin-1-ium-2-yl)methyl-(2-methoxybenzoyl)carbamoyl]oxy-2-methoxypropyl] 4-(octadecylcarbamoyloxy)piperidine-1-carboxylate
• InChIKey: HGOAIWZFTWACBD-RRHRGVEJSA-O
• INCHI: 1S/C46H72N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3/p+1/t4
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OC[C@H](COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC)OC
• Molecular Weight: 826.1
• Reaxy-Rn: 4778713
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4778713&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Benzoic acids and derivatives Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Glycerol ethers Pyridinium derivatives Carbamate esters Heteroaromatic compounds Organic carbonic acids and derivatives Dialkyl ethers Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Piperidinecarboxylic acid - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Glycerol ether - Glycerolipid - Monocyclic benzene moiety - Pyridine - Pyridinium - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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

Chemical and Physical Properties

• Molecular Weight: 826.100 g/mol
• XLogP3: 11.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 31
• Exact Mass: 825.538 Da
• Monoisotopic Mass: 825.538 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 1
• Complexity: 1150.000
• 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