compound D24 [PMID: 24374347]   Click here for help

GtoPdb Ligand ID: 8834

Compound class: Synthetic organic
Comment: Compound D24 is the most potent inhibitor of sphingomyelin synthase 2 (SMS2; SGMS2) reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 54.28
Molecular weight 344.15
XLogP 4.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(c1ccccc1OCc1ccccc1)Nc1ccccc1OC
Isomeric SMILES N#CC(c1ccccc1OCc1ccccc1)Nc1ccccc1OC
InChI InChI=1S/C22H20N2O2/c1-25-22-14-8-6-12-19(22)24-20(15-23)18-11-5-7-13-21(18)26-16-17-9-3-2-4-10-17/h2-14,20,24H,16H2,1H3
InChI Key KYFXPHPBTUJULU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2-methoxyphenyl)amino]-2-[2-(phenylmethoxy)phenyl]acetonitrile
Database Links Click here for help
ChEMBL Ligand CHEMBL1509437
GtoPdb PubChem SID 252827491
PubChem CID 5123423
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