zotizalkib   Click here for help

GtoPdb Ligand ID: 12388

Synonyms: TPX-0131 | TPX0131
Compound class: Synthetic organic
Comment: This is the chemical structure for the INN zotizalkib, It maps via PubChem to the lead anaplastic lymphoma kinase (ALK) inhibitor TPX-0131 [1]. TPX-0131 is orally bioavailable, and crosses the blood-brain barrier in a preclinical model.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 80.99
Molecular weight 447.15
XLogP 4.31
No. Lipinski's rules broken 0
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Canonical SMILES FC([C@@H]1COc2c3N1Cc1cc(F)ccc1OCC(NC(=O)c1c(n3)n(c2)nc1)(C)C)F
Isomeric SMILES CC1(COc2c(CN3[C@@H](COc4cn5c(c(cn5)C(=O)N1)nc34)C(F)F)cc(cc2)F)C
InChI InChI=1S/C21H20F3N5O3/c1-21(2)10-32-15-4-3-12(22)5-11(15)7-28-14(17(23)24)9-31-16-8-29-18(26-19(16)28)13(6-25-29)20(30)27-21/h3-6,8,14,17H,7,9-10H2,1-2H3,(H,27,30)/t14-/m0/s1
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
12458 zotizalkib
Synonyms Click here for help
TPX-0131 | TPX0131
Database Links Click here for help
CAS Registry No. 2648641-36-3 (source: WHO INN record)
GtoPdb PubChem SID 479821179
PubChem CID 156024486
Search Google for chemical match using the InChIKey ILAMRXVQSGVCJX-AWEZNQCLSA-N
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UniChem Compound Search for chemical match using the InChIKey ILAMRXVQSGVCJX-AWEZNQCLSA-N
UniChem Connectivity Search for chemical match using the InChIKey ILAMRXVQSGVCJX-AWEZNQCLSA-N