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NCRW0105-E06 , CAS No.302953-04-4, Antagonist of GPR139

COA

Grade & Purity:

Moligand™

Cas Number: 302953-04-4
PubChem CID: 5348723

In stock

Item Number

N612193

Grouped product items
SKU	Size	Availability	Price	Qty
N612193-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,334.90
N612193-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

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GPR139 Antagonist (3)

Basic Description

Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of GPR139

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Isoflavonoids
    - Subclass Isoflav-2-enes

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids
Subclass	Isoflav-2-enes
Intermediate Tree Nodes	Not available
Direct Parent	Isoflavones
Alternative Parents	Hydroxyisoflavonoids Chromones Pyranones and derivatives Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Pyranone - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organofluoride - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GPR139 Tchem Probable G-protein coupled receptor 139 (0 Activities)

Discover Target: GPR139

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Names and Identifiers

IUPAC Name	3-(4-chlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
INCHI	InChI=1S/C16H8ClF3O3/c17-9-3-1-8(2-4-9)13-14(22)11-6-5-10(21)7-12(11)23-15(13)16(18,19)20/h1-7,21H
InChIKey	LIVWZNRIYNUFRC-UHFFFAOYSA-N
Smiles	Oc1cc2c(cc1)c(=O)c(c1ccc(Cl)cc1)c(o2)C(F)(F)F
Isomeric SMILES	C1=CC(=CC=C1C2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F)Cl
PubChem CID	5348723

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	340.680 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	340.011 Da
Monoisotopic Mass	340.011 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	509.000
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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