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Chemical structure of TPX-0131

GC62260

TPX-0131

Also known as (18S)-18-(difluoromethyl)-13-fluoro-7,7-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one

TPX-0131 is a potent, selective, CNS-penetrant and orally active inhibitor of wild-type ALK (IC50 of 1·4 nM) and ALK-resistant mutation, e·g· G1202R (IC50 of 0·3 nM), L1196M (IC50 of 0·3 nM)· TPX-0131 has strong antitumor activities

ChemicalCAS2648641-36-3MW447.41FormulaC21H20F3N5O3
CAS number
2648641-36-3
Molecular weight
447.41
Formula
C21H20F3N5O3
InChIKey
ILAMRXVQSGVCJX-AWEZNQCLSA-N
Catalogue number
GC62260
Brand
GLPBIO
Computed properties PubChem CID 156024486 · XLogP 2.7 · TPSA 81 Ų · H-bond donors 1
XLogP
2.7
TPSA
81 Ų
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
1
Heavy atoms
32

SMILES CC1(COC2=C(CN3[C@@H](COC4=CN5C(=C(C=N5)C(=O)N1)N=C43)C(F)F)C=C(C=C2)F)C

Computed descriptors from PubChem (CID 156024486), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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