S9947   Click here for help

GtoPdb Ligand ID: 2562

Synonyms: S-9947
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 80.32
Molecular weight 465.21
XLogP 5.35
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NCc1ccccc1c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1
Isomeric SMILES O=C(NCc1ccccc1c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1
InChI InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)
InChI Key FLOLVFLAXFXKBU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
phenylmethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
Synonyms Click here for help
S-9947
Database Links Click here for help
BindingDB Ligand 50123508
ChEBI CHEBI:342860
ChEMBL Ligand CHEMBL148159
GtoPdb PubChem SID 135650974
PubChem CID 656730
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