paltimatrectinib   Click here for help

GtoPdb Ligand ID: 11880

Synonyms: example I-147 [US20210094956A1]
Compound class: Synthetic organic
Comment: The chemical structure for paltimatrectinib was revealed in WHO proposed INN list 126 (Jan 2022), in which it was described as a tyrosine kinase inhibitor and antineoplastic agent. It is one of the compounds claimed in Pyramid Biosciences' TRK inhibitor patent US20210094956A1 [1]. Paltimatrectinib may be Pyramid's clinical candidate pan-TRK inhibitor PBI-200, that is being evaluated in TRK fusion cancers, but as of Feb 2022 there has been no formal name-to-structure disclosure. An abstract from the 2019 AACR meeting in Atlanta (USA) describes PBI-200 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 50.73
Molecular weight 434.13
XLogP 5.58
No. Lipinski's rules broken 1
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Canonical SMILES Fc1ccc(c(c1)[C@H]1CCCN1c1ccn2c(n1)c(cn2)n1ncc(c1)C(F)(F)F)F
Isomeric SMILES Fc1c(cc(cc1)F)[C@@H]1N(CCC1)c1nc2n(cc1)ncc2n1ncc(c1)C(F)(F)F
InChI InChI=1S/C20H15F5N6/c21-13-3-4-15(22)14(8-13)16-2-1-6-29(16)18-5-7-30-19(28-18)17(10-27-30)31-11-12(9-26-31)20(23,24)25/h3-5,7-11,16H,1-2,6H2/t16-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
example I-147 [US20210094956A1]
Database Links Click here for help
CAS Registry No. 2353522-15-1 (source: WHO INN record)
GtoPdb PubChem SID 461663436
PubChem CID 155753054
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UniChem Connectivity Search for chemical match using the InChIKey FYPXPQSPRRZJCK-MRXNPFEDSA-N