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

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

471.4

Topological Polar Surface Area

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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.
3	Inhibition of CRM1-dependent nuclear export sensitizes malignant cells to cytotoxic and targeted agents. Semin Cancer Biol. 2014 August; 0: 62-73.
4	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6	Therapeutic strategies targeting FOXO transcription factors. Nat Rev Drug Discov. 2021 Jan;20(1):21-38.