RBM2-1B   Click here for help

GtoPdb Ligand ID: 8879

Compound class: Synthetic organic
Comment: RBM2-1B is the most potent inhibitor of dihydroceramide desaturase 1 (DES1; official gene name delta(4)-desaturase, sphingolipid 1, DEGS1) reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 23
Topological polar surface area 74.63
Molecular weight 427.35
XLogP 10.05
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCSC=CC(NC(=O)CCCCCCC)CO
Isomeric SMILES CCCCCCCCCCCCCS/C=C/[C@@H](NC(=O)CCCCCCC)CO
InChI InChI=1S/C25H49NO2S/c1-3-5-7-9-10-11-12-13-14-16-18-21-29-22-20-24(23-27)26-25(28)19-17-15-8-6-4-2/h20,22,24,27H,3-19,21,23H2,1-2H3,(H,26,28)/b22-20+/t24-/m1/s1
InChI Key NYZFADNSXWSJDZ-PPEFQKSUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]octanamide
Database Links Click here for help
BindingDB Ligand 50382314
ChEMBL Ligand CHEMBL2024680
GtoPdb PubChem SID 252827536
PubChem CID 60150550
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