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LSZ102 , CAS No.L611595, Antagonist of Estrogen receptor-α
Basic Description
Synonyms
AKOS040741976 | compound 10 [PMID: 29562737] | SCHEMBL17334098 | LSZ 102 | 0Y175XGX4P | BL166455 | Q50825475 | AC-36747 | HY-111486 | UNII-0Y175XGX4P | US10058534, 139 | (E) -3- (4-((2-(2- (1,1-Difluoroethyl)-4-fluorophenyl)-6-hydroxybenzo[b]thiophen-3-yl
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of Estrogen receptor-α
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Subclass
Cinnamic acids
Intermediate Tree Nodes
Not available
Direct Parent
Cinnamic acids
Alternative Parents
Diarylethers 1-benzothiophenes Styrenes Phenoxy compounds Phenol ethers Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Thiophenes Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Cinnamic acid - Diaryl ether - 1-benzothiophene - Benzothiophene - Phenoxy compound - Styrene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
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
INCHI
InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
InChIKey
SJXNPGGVGZXKKI-NYYWCZLTSA-N
Smiles
FC(C)(F)c1c(ccc(c1)F)c1c(c2c(s1)cc(cc2)O)Oc1ccc(cc1)/C=C/C(=O)O
Isomeric SMILES
CC(C1=C(C=CC(=C1)F)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)/C=C/C(=O)O)(F)F
PubChem CID
118574930
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
470.500 g/mol
XLogP3
6.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
6
Exact Mass
470.08 Da
Monoisotopic Mass
470.08 Da
Topological Polar Surface Area
95.000 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
712.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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