compound 21 [PMID: 24900635]   Click here for help

GtoPdb Ligand ID: 8187

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 21 is a derivative synthesised and assessed in a medicinal chemistry study to identify potent small molecule inhibitors of receptor (TNFRSF)-interacting serine-threonine kinase 1 (RIPK1) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 95.83
Molecular weight 505.15
XLogP 6.18
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(ccc1F)C(F)(F)F)Nc1cccc(c1)c1c[nH]c2c1cc(cn2)c1cccc(c1)N
Isomeric SMILES O=C(Nc1cc(ccc1F)C(F)(F)F)Nc1cccc(c1)c1c[nH]c2c1cc(cn2)c1cccc(c1)N
InChI InChI=1S/C27H19F4N5O/c28-23-8-7-18(27(29,30)31)12-24(23)36-26(37)35-20-6-2-4-16(10-20)22-14-34-25-21(22)11-17(13-33-25)15-3-1-5-19(32)9-15/h1-14H,32H2,(H,33,34)(H2,35,36,37)
InChI Key QQTPMHCXBYRWFQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Database Links Click here for help
ChEMBL Ligand CHEMBL3109212
GtoPdb PubChem SID 249565867
PubChem CID 76332060
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