AZ11645373   Click here for help

GtoPdb Ligand ID: 4142

Synonyms: AZ 11645373 | AZ-11645373
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 127.94
Molecular weight 463.12
XLogP 4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1SCC(=O)N1C(CCc1ccncc1)COc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
Isomeric SMILES O=C1SCC(=O)N1C(CCc1ccncc1)COc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
InChI InChI=1S/C24H21N3O5S/c28-23-16-33-24(29)26(23)21(7-4-17-10-12-25-13-11-17)15-32-22-8-5-18(6-9-22)19-2-1-3-20(14-19)27(30)31/h1-3,5-6,8-14,21H,4,7,15-16H2
InChI Key VQEHBLGYANQWEA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{1-[4-(3-nitrophenyl)phenoxy]-4-(pyridin-4-yl)butan-2-yl}-1,3-thiazolidine-2,4-dione
Synonyms Click here for help
AZ 11645373 | AZ-11645373
Database Links Click here for help
CAS Registry No. 227088-94-0 (source: Scifinder)
ChEMBL Ligand CHEMBL338117
GtoPdb PubChem SID 178100964
PubChem CID 9804433
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Tocris
AZ 11645373
Cat. No. 3317