selinexor   Click here for help

GtoPdb Ligand ID: 10036

Synonyms: compound 70 [WO2013019561A1] | KPT-330 | KPT330 | Nexpovio® | Xpovio®
Approved drug Immunopharmacology Ligand
selinexor is an approved drug (FDA (2019), EMA (2021))
Compound class: Synthetic organic
Comment: Selinexor (KPT-330) is an inhibitor of the nuclear export protein XPO1 (a.k.a. exportin 1) that is being developed as an anti-neoplastic agent by Karyopharm Therapeutics. It is a first-in-class inhibitor that exploits a novel mechanism of action compared to existing chemotherapeutics [2,7-8]. The chemical structure is claimed in patent WO2013019561A1 (as compound 70) [9].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 97.62
Molecular weight 443.09
XLogP 3.63
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1cnccn1
Isomeric SMILES O=C(/C=C\n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1cnccn1
InChI InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2019), EMA (2021))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9872 selinexor
Synonyms Click here for help
compound 70 [WO2013019561A1] | KPT-330 | KPT330 | Nexpovio® | Xpovio®
Database Links Click here for help
CAS Registry No. 1393477-72-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL3545185
DrugBank Ligand DB11942
DrugCentral Ligand 5330
GtoPdb PubChem SID 375973224
PubChem CID 71481097
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UniChem Compound Search for chemical match using the InChIKey DEVSOMFAQLZNKR-RJRFIUFISA-N
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