XCT790   Click here for help

GtoPdb Ligand ID: 2832

Synonyms: XCT 790 | XCT-790
Compound class: Synthetic organic
Comment: XCT790 is a selective estrogen-related receptor α (ERRα) antagonist/inverse agonist [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 125.37
Molecular weight 596.06
XLogP 6.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(=Cc1ccc(c(c1)OC)OCc1ccc(cc1C(F)(F)F)C(F)(F)F)C(=O)Nc1nnc(s1)C(F)(F)F
Isomeric SMILES N#C/C(=C\c1ccc(c(c1)OC)OCc1ccc(cc1C(F)(F)F)C(F)(F)F)/C(=O)Nc1nnc(s1)C(F)(F)F
InChI InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+
InChI Key HQFNFOOGGLSBBT-AWNIVKPZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-[4-[[2, 4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5- (trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Synonyms Click here for help
XCT 790 | XCT-790
Database Links Click here for help
BindingDB Ligand 50155833
CAS Registry No. 725247-18-7 (source: Scifinder)
ChEMBL Ligand CHEMBL189753
GtoPdb PubChem SID 135651333
PubChem CID 6918788
Search Google for chemical match using the InChIKey HQFNFOOGGLSBBT-AWNIVKPZSA-N
Search Google for chemicals with the same backbone HQFNFOOGGLSBBT
UniChem Compound Search for chemical match using the InChIKey HQFNFOOGGLSBBT-AWNIVKPZSA-N
UniChem Connectivity Search for chemical match using the InChIKey HQFNFOOGGLSBBT-AWNIVKPZSA-N
Wikipedia XCT790

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Tocris
XCT 790
Cat. No. 3928