GSK2798745   Click here for help

GtoPdb Ligand ID: 12557

Synonyms: GSK-2798745
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 113.88
Molecular weight 460.53
XLogP 1.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)(C1=NC=C(N=C1)N2C[C@@]3(CCC[C@@](C)(C3)CN4C=NC5=C4C=C(C=C5)C#N)OC2=O)O
Isomeric SMILES C[C@@]1(CCC[C@]2(C1)CN(C(=O)O2)C3=NC=C(N=C3)C(C)(C)O)CN4C=NC5=C4C=C(C=C5)C#N
InChI InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1
InChI Key URCMKDJBULWNAI-DQEYMECFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
Synonyms Click here for help
GSK-2798745
Database Links Click here for help
BindingDB Ligand 50502640
ChEMBL Ligand CHEMBL4470585
GtoPdb PubChem SID 479821347
PubChem CID 71227359
RCSB PDB Ligand XPW
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