RTOXA-43   Click here for help

GtoPdb Ligand ID: 12439

Synonyms: Compound 40 [PMID: 34101446]
Compound class: Synthetic organic
Comment: RTOXA-43 is a dual orexin receptor agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 137.58
Molecular weight 663.79
XLogP 2.02
No. Lipinski's rules broken 2
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Canonical SMILES CC1=CC=CC(=C1)C(=O)NCCNC2=CC=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3OC)C4=CC(=CC=C4)C(=O)N(C)CC5=CC=CN=C5
Isomeric SMILES O=S(C1=CC(C2=CC(C(N(C)CC3=CN=CC=C3)=O)=CC=C2)=CC=C1OC)(NC4=CC=CC(NCCNC(C5=CC(C)=CC=C5)=O)=C4)=O
InChI InChI=1S/C37H37N5O5S/c1-26-8-4-11-30(20-26)36(43)40-19-18-39-32-13-6-14-33(23-32)41-48(45,46)35-22-29(15-16-34(35)47-3)28-10-5-12-31(21-28)37(44)42(2)25-27-9-7-17-38-24-27/h4-17,20-24,39,41H,18-19,25H2,1-3H3,(H,40,43)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Compound 40 [PMID: 34101446]
Database Links Click here for help
Specialist databases
GPCRdb Ligand RTOXA-43
Other databases
GtoPdb PubChem SID 479821229
PubChem CID 166633833
Search Google for chemical match using the InChIKey RCIRUDLVTXPQQZ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey RCIRUDLVTXPQQZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RCIRUDLVTXPQQZ-UHFFFAOYSA-N