sivopixant   Click here for help

GtoPdb Ligand ID: 11756

Synonyms: compound 28 [PMID: 34587541] | S-600918
Compound class: Synthetic organic
Comment: Sivopixant (S-600918) is a clinical stage, oral P2X3 ion channel antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 128.34
Molecular weight 507.13
XLogP 5.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)Cn1c(Nc2ccc(cc2)Oc2ccccn2)nc(=O)n(c1=O)C[C@@H](C(=O)O)C
Isomeric SMILES C[C@@H](Cn1c(=O)nc(n(c1=O)Cc1ccc(cc1)Cl)Nc1ccc(cc1)Oc1ccccn1)C(=O)O
InChI InChI=1S/C25H22ClN5O5/c1-16(22(32)33)14-31-24(34)29-23(30(25(31)35)15-17-5-7-18(26)8-6-17)28-19-9-11-20(12-10-19)36-21-4-2-3-13-27-21/h2-13,16H,14-15H2,1H3,(H,32,33)(H,28,29,34)/t16-/m0/s1
InChI Key SKZQFKBIJUXXCG-INIZCTEOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
Synonyms Click here for help
compound 28 [PMID: 34587541] | S-600918
Database Links Click here for help
BindingDB Ligand 271626
CAS Registry No. 2414285-40-6 (source: WHO INN record)
GtoPdb PubChem SID 458923791
PubChem CID 117752163
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UniChem Connectivity Search for chemical match using the InChIKey SKZQFKBIJUXXCG-INIZCTEOSA-N