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3570-0208 , CAS No.E607146, Antagonist of FPR1
Basic Description
Synonyms
[6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] acetate | ML048 | UNM000003536701 | 3570-0208 [PMID:19807662] | Oprea1_151337 | Oprea1_681432 | MLS001242385 | GTPL5828 | CHEMBL1329101 | BDBM40404 | CHEBI:92290 | cid_3092570 | DTXSID901349026 | HMS2231A24 | HMS3372
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of FPR1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
1-benzopyrans
Intermediate Tree Nodes
Not available
Direct Parent
Chromones
Alternative Parents
Benzimidazoles Pyranones and derivatives N-substituted imidazoles Benzenoids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chromone - Benzimidazole - Pyranone - N-substituted imidazole - Benzenoid - Pyran - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
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
[6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] acetate
INCHI
InChI=1S/C22H20N2O4/c1-5-14-10-15-19(11-18(14)28-13(3)25)27-12(2)20(21(15)26)22-23-16-8-6-7-9-17(16)24(22)4/h6-11H,5H2,1-4H3
InChIKey
HTTVYKXJCQENKW-UHFFFAOYSA-N
Smiles
CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1nc2c(n1C)cccc2)C
Isomeric SMILES
CCC1=CC2=C(C=C1OC(=O)C)OC(=C(C2=O)C3=NC4=CC=CC=C4N3C)C
PubChem CID
3092570
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
376.400 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
376.142 Da
Monoisotopic Mass
376.142 Da
Topological Polar Surface Area
70.400 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
675.000
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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