compound 21k [PMID: 34985886]   Click here for help

GtoPdb Ligand ID: 11833

Compound class: Synthetic organic
Comment: Compound 21k was designed as an inhibitor of TRAF2 and NCK interacting kinase (TNIK) [1]. Inhibition of TNIK is proposed as a mechanism to combat dysregulated Wnt/β-catenin signalling in colorectal cancer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 58.22
Molecular weight 387.14
XLogP 4.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2
Isomeric SMILES O=C1c2ccc(c3cc4cc[nH]c4nc3)cc2OCCN1Cc1ccc(F)cc1
InChI InChI=1S/C23H18FN3O2/c24-19-4-1-15(2-5-19)14-27-9-10-29-21-12-16(3-6-20(21)23(27)28)18-11-17-7-8-25-22(17)26-13-18/h1-8,11-13H,9-10,14H2,(H,25,26)
InChI Key UVLOISNMRLZTPF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-Fluorobenzyl)-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
Database Links Click here for help
GtoPdb PubChem SID 461663389
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UniChem Connectivity Search for chemical match using the InChIKey UVLOISNMRLZTPF-UHFFFAOYSA-N