Kanonisches Lächeln	O=C(c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O)N([C@H]1CCCc2c1cccc2)Cc1cccc(c1)Oc1ccccc1
IUPAC Name	5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
InChIKey	VQGBOYBIENNKMI-LJAQVGFWSA-N
INCHI	1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
Isomere SMILES	C1C[C@@H](C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O
PubChem CID	9829395

Documentation

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Klasse Benzene and substituted derivatives
    - Subclass Diphenylethers

Kingdom	Organic compounds
Superclass	Benzenoids
Klasse	Benzene and substituted derivatives
Subclass	Diphenylethers
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylethers
Alternative Parents	Diarylethers Tetralins Benzoic acids Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Tertiary carboxylic acid amides Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Diphenylether - Diaryl ether - Tetralin - Benzamide - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
Beschreibung	This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
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

3D-Struktur

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P2RX3 Tclin P2X purinoceptor 3 (4 Activities)

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

POLK Tbio DNA polymerase kappa (8653 Activities)

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P2RX2 Tchem P2X2/P2X3 heterotrimeric receptor (633 Activities)

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P2rx3 P2X purinoceptor 3 (632 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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Wirkungsmechanismen

Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)

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Analytical Chart:

Chemische und physikalische Eigenschaften

Molekulargewicht	565.600 g/mol
XLogP3	5.300
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	565.174 Da
Monoisotopic Mass	565.174 Da
Topological Polar Surface Area	141.000 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	979.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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[³H]A317491 - Moligand™ , CAS No.H614045

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