GSK2982772   

GtoPdb Ligand ID: 9554

Synonyms: compound 5 [PMID: 28151659]
Compound class: Synthetic organic
Comment: GSK2982772 is a first-in-class clinical candidate RIPK1 inhibitor, with anti-inflammatory potential [1]. X-ray structure of co-crystals shows GSK2982772 in a Type III-like kinase inhibitor position.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 100.21
Molecular weight 377.15
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1n[nH]c(n1)Cc1ccccc1)NC1COc2c(N(C1=O)C)cccc2
Isomeric SMILES O=C(c1n[nH]c(n1)Cc1ccccc1)N[C@H]1COc2c(N(C1=O)C)cccc2
InChI InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
InChI Key LYPAFUINURXJSG-AWEZNQCLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
Synonyms
compound 5 [PMID: 28151659]
Database Links
GtoPdb PubChem SID 336446940
PubChem CID 77108121
RCSB PDB Ligand 7MJ
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SynPHARM 84326 (in complex with receptor interacting serine/threonine kinase 1)