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Eltanexor (KPT-8602)

CAT: 1568-C13392-1gSize: 1 gDry Ice: YesHazardous: No
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CAT#:1568-C13392-1gSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1642300-52-4
Synonyms
ONO-7706, ATG-016
Target
CRM1
Applications
Transmembrane Transporters
Smiles
C1=C (C=C (C=C1C (F) (F) F) C (F) (F) F) C2=NN (C=N2) C=C (C3=CN=CN=C3) C (=O) N
Molecular Formula
C17H10F6N6O
Additionnal Information
Eltanexor (KPT-8602, ONO-7706, ATG-016) is a second-generation, orally bioavailable XPO1 (also known as CRM1) inhibitor with IC50 values of 20−211 nM in 10 AML lines after 3 days exposure.
Storage Conditions
2 years -80 in solvent

Chemical Information

Eltanexor

Eltanexor is a member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1E)-3-amino-3-oxo-2-(pyrimidin-5-yl)prop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is a second-generation exportin 1 inhibitor that is currently in phase II clinical trial for the treatment of patients with higher relapsed/refractory myelodysplastic neoplasms. It has a role as an exportin 1 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a primary carboxamide, a member of triazoles, a member of pyrimidines, an enamide and a member of (trifluoromethyl)benzenes.

CAS Number1642300-52-4
PubChem CID86345880
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
Molecular FormulaC17H10F6N6O
Molecular Weight428.29
XLogP2.5
Topological Polar Surface Area99.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity626
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)/C=C(\C3=CN=CN=C3)/C(=O)N
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+
InChIKey
JFBAVWVBLRIWHM-AWNIVKPZSA-N
Chemical Structure
2D Structure
2D structure of Eltanexor
CAS: 1642300-52-4
CID: 86345880
Formula: C17H10F6N6O
MW: 428.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.29
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass428.08202794
Monoisotopic Mass428.08202794
Topological Polar Surface Area99.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity626
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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