NIK inhibitor 12f   Click here for help

GtoPdb Ligand ID: 10947

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 12f is a orally bioavailable, selective inhibitor of NF-κB inducing kinase (NIK; MAP3K14) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 127.43
Molecular weight 446.15
XLogP 2.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(c1nccs1)(C#Cc1ccc(c(c1)Nc1ncnc2c1cc[nH]2)N1CCOCC1)O
Isomeric SMILES CC(c1nccs1)(C#Cc1ccc(c(c1)Nc1ncnc2c1cc[nH]2)N1CCOCC1)O
InChI InChI=1S/C23H22N6O2S/c1-23(30,22-25-8-13-32-22)6-4-16-2-3-19(29-9-11-31-12-10-29)18(14-16)28-21-17-5-7-24-20(17)26-15-27-21/h2-3,5,7-8,13-15,30H,9-12H2,1H3,(H2,24,26,27,28)
InChI Key KJMURTHIPWRIMC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(3-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-4-morpholinophenyl)-2-(thiazol-2-yl)but-3-yn-2-ol
Database Links Click here for help
GtoPdb PubChem SID 405560388
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