compound 47 [PMID: 28737909]   Click here for help

GtoPdb Ligand ID: 9646

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 47 is one of the most potent and selective IKKα inhibitors described in [1]. It inhibits agonist-stimulated NF-κB signaling of the noncanonical pathway at much lower concentrations than the canonical pathway.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 111.61
Molecular weight 265.1
XLogP 1.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCc1ccc(cc1)c1nc(N)nc2c1c(C#N)c[nH]2
Isomeric SMILES OCc1ccc(cc1)c1nc(N)nc2c1c(C#N)c[nH]2
InChI InChI=1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-8(7-20)2-4-9/h1-4,6,20H,7H2,(H3,16,17,18,19)
InChI Key BJQSJIPGTMBHKF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-Amino-4-(4-hydroxymethyl)phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Database Links Click here for help
GtoPdb PubChem SID 340590276
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