unecritinib   Click here for help

GtoPdb Ligand ID: 12092

Synonyms: compound 18 [WO2013041038A1]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for unecritinib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a tyrosine kinase inhibitor and antineoplastic. It is one of the inventions claimed in patent WO2013041038A1 (Teligene Ltd.) [1]. Unecritinib was tested for anaplastic lymphoma kinase (ALK) inhibitory activity, as well as antiproliferative activity in biological assays.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 81.07
Molecular weight 491.13
XLogP 4.9
No. Lipinski's rules broken 0
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Canonical SMILES CC(=O)Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1
Isomeric SMILES Clc1c(c(ccc1F)Cl)[C@@H](C)Oc1c(ncc(c1)c1cnn(c1)C1CCNCC1)NC(=O)C
InChI InChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)30-14(2)32)16-11-29-31(12-16)17-5-7-27-8-6-17/h3-4,9-13,17,27H,5-8H2,1-2H3,(H,28,30,32)/t13-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12182 unecritinib
Synonyms Click here for help
compound 18 [WO2013041038A1]
Database Links Click here for help
CAS Registry No. 1418026-92-2 (source: WHO INN record)
GtoPdb PubChem SID 472319214
PubChem CID 71506874
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UniChem Compound Search for chemical match using the InChIKey HBWSXXBJOQKNBL-CYBMUJFWSA-N
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