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WAY-655953 - 10mM in DMSO, high purity , CAS No.848249-35-4
Basic Description
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
JAMM protease inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolidines
Subclass
Phenylpyrrolidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrrolidines
Alternative Parents
Diaminotoluenes Anilides Phenoxy compounds Phenol ethers N-arylamides Dialkylarylamines Aniline and substituted anilines Alkyl aryl ethers Pyrroles Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1-phenylpyrrolidine - Diaminotoluene - Anilide - Phenol ether - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Phenoxy compound - Toluene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Pyrrole - Amino acid or derivatives - Tertiary amine - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Ether - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
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.
Product Properties
ALogP
4.501
HBD Count
1
Rotatable Bond
6
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
2-(2-ethylphenoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
INCHI
InChI=1S/C21H26N2O2/c1-3-17-8-4-5-9-20(17)25-15-21(24)22-19-11-10-18(14-16(19)2)23-12-6-7-13-23/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,24)
InChIKey
BWVQJXWDZCDJJJ-UHFFFAOYSA-N
Smiles
CCC1=CC=CC=C1OCC(=O)NC2=C(C=C(C=C2)N3CCCC3)C
Isomeric SMILES
CCC1=CC=CC=C1OCC(=O)NC2=C(C=C(C=C2)N3CCCC3)C
PubChem CID
4853066
Molecular Weight
338.44
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mM) Max Solubility
10
Molecular Weight
338.400 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
338.199 Da
Monoisotopic Mass
338.199 Da
Topological Polar Surface Area
41.600 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
422.000
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
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