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PF-06767832 , CAS No.1859081-58-5, Allosteric modulator of M 1 receptor
Basic Description
Synonyms
PF06767832
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ALLOSTERIC MODULATOR
Mechanism of action
Allosteric modulator of M 1 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyridinecarboxamides
Alternative Parents
Polyhalopyridines Hydroxypyridines 2-halopyridines Oxanes N-acyl amines Benzene and substituted derivatives Thiazoles Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridinecarboxamide - Polyhalopyridine - 2-halopyridine - Hydroxypyridine - Benzenoid - Oxane - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Secondary alcohol - Carboxamide group - Oxacycle - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
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
N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
INCHI
InChI=1S/C22H23N3O3S/c1-14-10-23-19(22(27)25-18-6-7-28-11-21(18)26)9-17(14)8-15-2-4-16(5-3-15)20-12-29-13-24-20/h2-5,9-10,12-13,18,21,26H,6-8,11H2,1H3,(H,25,27)/t18-,21-/m0/s1
InChIKey
VVZZHFMLRHJXTO-RXVVDRJESA-N
Smiles
CC1=CN=C(C=C1CC2=CC=C(C=C2)C3=CSC=N3)C(=O)NC4CCOCC4O
Isomeric SMILES
CC1=CN=C(C=C1CC2=CC=C(C=C2)C3=CSC=N3)C(=O)N[C@H]4CCOC[C@@H]4O
PubChem CID
118663155
Molecular Weight
409.5
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
409.500 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
5
Exact Mass
409.146 Da
Monoisotopic Mass
409.146 Da
Topological Polar Surface Area
113.000 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
543.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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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