compound 15 [PMID: 35034442]   Click here for help

GtoPdb Ligand ID: 12115

Compound class: Synthetic organic
Comment: Compound 15 inhibits phosphate uptake via the NaPi2b transporter (SLC34A2) of the small intestine [1]. NaPi2b inhibitors are being considered for the treatment of hyperphosphatemia.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 3
Rotatable bonds 33
Topological polar surface area 203.95
Molecular weight 942.35
XLogP 5.81
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES COCCN(CC(=O)O)CCOCCOCCOCCOCCOCCOCc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C
Isomeric SMILES O=C(c1cccc(COCCOCCOCCOCCOCCOCCN(CC(=O)O)CCOC)c1)Nc1c(C(=O)N/N=C/c2cc(C(F)(F)F)c(Cl)cc2)c2CCC(C)(C)Cc2s1
InChI InChI=1S/C44H58ClF3N4O11S/c1-43(2)10-9-34-37(27-43)64-42(39(34)41(56)51-49-28-31-7-8-36(45)35(26-31)44(46,47)48)50-40(55)33-6-4-5-32(25-33)30-63-24-23-62-22-21-61-20-19-60-18-17-59-16-15-58-14-12-52(11-13-57-3)29-38(53)54/h4-8,25-26,28H,9-24,27,29-30H2,1-3H3,(H,50,55)(H,51,56)(H,53,54)/b49-28+
InChI Key KDDSSBXRLQRJDR-GBIUOOPFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-1-(3-((3-(2-(4-Chloro-3-(trifluoromethyl)benzylidene)hydrazine-1-carbonyl)-6,6-dimethyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)phenyl)-20-(2-methoxyethyl)-2,5,8,11,14,17-hexaoxa-20-azadocosan-22-oic Acid
Database Links Click here for help
GtoPdb PubChem SID 472319237
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UniChem Connectivity Search for chemical match using the InChIKey KDDSSBXRLQRJDR-GBIUOOPFSA-N