Details of the Drug

General Information of Drug (ID: DM2JYQA)

• Drug Name: S109
• Synonyms: oxapium iodide; 6577-41-9; Cyclonium; Cyclonium iodide; UNII-682380CG4N; SH 100; 682380CG4N; DSSTox_CID_26925; DSSTox_RID_82021; DSSTox_GSID_46925; Esperan; Oxapii iodidum; Ciclonium iodide; Iodure d'oxapium; Ioduro de oxapio; 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium;iodide; CAS-6577-41-9; NCGC00181356-01; Oxapium iodide [INN:JAN]; Oxapii iodidum [INN-Latin]; C22H34INO2; Iodure d'oxapium [INN-French]; Ioduro de oxapio [INN-Spanish]; ANC 113; Espalexan (TN); Oxapium iodide (JP17/INN); SCHEMBL1316687; CHEMBL2107009; DTXSID6046925; s109; Tox21_112814; 2-Cyclohexyl-2-phenyl-4-piperidinomethyl-dioxolane-1,3 methiodide; AC-669; AKOS015969034; Tox21_112814_1; VA11456; N-Methyl-N-(2-cyclohexyl-2-phenyl-1,3 dioxolan-4-yl-methyl)-piperidinium iodide; NCGC00181356-02; DB-080725; FT-0656107; D01815; Q10859610; 1-((2-Cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl)-1-methylpiperidin-1-ium iodide; 1-((2-Cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl)-1-methylpiperidinium iodide; Piperidinium, 1-((2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl)-1-methyl-, iodide

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 471.4
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 4
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 3
• Chemical Identifiers:
  Formula: C22H34INO2
  IUPAC Name: 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium;iodide
  Canonical SMILES: C[N+]1(CCCCC1)CC2COC(O2)(C3CCCCC3)C4=CC=CC=C4.[I-]
  InChI: InChI=1S/C22H34NO2.HI/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3;1H/q+1;/p-1
  InChIKey: YHEWVHONOOWLMW-UHFFFAOYSA-M
• Cross-matching ID:
  PubChem CID: 168884
  CAS Number: 6577-41-9
  TTD ID: D2U4RX
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Exportin-1 (XPO1)	TTCJUR4	XPO1_HUMAN	Inhibitor	[2]

References

• [1] CRM1 inhibitor S109 suppresses cell proliferation and induces cell cycle arrest in renal cancer cells. Korean J Physiol Pharmacol. 2016 Mar;20(2):161-8.
• [2] Reversible inhibitor of CRM1 sensitizes glioblastoma cells to radiation by blocking the NF-B signaling pathway. Cancer Cell Int. 2020 Mar 30;20:97.