selinexor   

GtoPdb Ligand ID: 10036

Synonyms: compound 70 [WO2013019561A1] | KPT-330 | KPT330 | Xpovio®
selinexor is an approved drug (FDA (2019))
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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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-
InChI Key DEVSOMFAQLZNKR-RJRFIUFISA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2019))
IUPAC Name
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
International Nonproprietary Names
INN number INN
9872 selinexor
Synonyms
compound 70 [WO2013019561A1] | KPT-330 | KPT330 | Xpovio®
Database Links
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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