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ML161 - ≥98%, high purity , CAS No.423735-93-7
Inhibits PAR1-mediated platelet activation
Basic Description
Synonyms
Cambridge id 5946339 | SR-01000224080 | BRD-K59036917-001-07-6 | MLS002699906 | NCGC00371123-09 | AG-670/40910903 | 2-BROMO-N-(3-BUTANAMIDOPHENYL)BENZAMIDE | 2-bromo-N-[3-(butanoylamino)phenyl]benzamide | C17H17BrN2O2 | ML161 | SW219764-1 | ML 161 | SR-01
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
Inhibitor of protease-activated receptor 1 (PAR1)-mediated platelet activation (IC50= 0.26μM for the inhibition of platelet P-selectin expression on human platelets). Thought to act allosterically. Also inhibits thrombin-induced platelet activation.
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
ML-161 is an allosteric inhibitor of PAR1 with IC50 of 0.26 μM.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Anilides
Intermediate Tree Nodes
Aromatic anilides
Direct Parent
Benzanilides
Alternative Parents
2-halobenzoic acids and derivatives Benzamides N-arylamides Benzoyl derivatives Bromobenzenes Fatty amides Aryl bromides Vinylogous halides Secondary carboxylic acid amides Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzanilide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-arylamide - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Fatty acyl - Fatty amide - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
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
2-bromo-N-[3-(butanoylamino)phenyl]benzamide
INCHI
InChI=1S/C17H17BrN2O2/c1-2-6-16(21)19-12-7-5-8-13(11-12)20-17(22)14-9-3-4-10-15(14)18/h3-5,7-11H,2,6H2,1H3,(H,19,21)(H,20,22)
InChIKey
DFOVLSMXPWPCFH-UHFFFAOYSA-N
Smiles
CCCC(=O)NC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2Br
Isomeric SMILES
CCCC(=O)NC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2Br
WGK Germany
3
Molecular Weight
361.23
Reaxy-Rn
22413221
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22413221&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:DMSO, Max Conc. mg/mL: 36.12, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 36.12, Max Conc. mM: 100
Molecular Weight
361.200 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
5
Exact Mass
360.047 Da
Monoisotopic Mass
360.047 Da
Topological Polar Surface Area
58.200 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
389.000
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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G1529054