eltanexor   Click here for help

GtoPdb Ligand ID: 10037

Synonyms: KPT-8602 | KPT8602
Compound class: Synthetic organic
Comment: Eltanexor (KPT-8602) is a second-generation, orally bioavailable, selective inhibitor of the nuclear export protein XPO1, that works in the same way as its first-in-class relation selinexor. In comparison to selinexor, eltanexor exhibits much lower brain penetration, and this appears to reduce the central nervous system-mediated side effects of anorexia and weight loss detected with selinexor therapy [1]. Eltanexor is being investigated for therapeutic antineoplastic potential [1-3].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 99.58
Molecular weight 428.08
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES NC(=O)C(=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cncnc1
Isomeric SMILES NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1cncnc1
InChI InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+
InChI Key JFBAVWVBLRIWHM-AWNIVKPZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
International Nonproprietary Names Click here for help
INN number INN
10496 eltanexor
Synonyms Click here for help
KPT-8602 | KPT8602
Database Links Click here for help
CAS Registry No. 1642300-52-4 (source: WHO INN record)
GtoPdb PubChem SID 375973225
PubChem CID 86345880
Search Google for chemical match using the InChIKey JFBAVWVBLRIWHM-AWNIVKPZSA-N
Search Google for chemicals with the same backbone JFBAVWVBLRIWHM
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UniChem Compound Search for chemical match using the InChIKey JFBAVWVBLRIWHM-AWNIVKPZSA-N
UniChem Connectivity Search for chemical match using the InChIKey JFBAVWVBLRIWHM-AWNIVKPZSA-N