compound 18 [PMID: 32330443]   Click here for help

GtoPdb Ligand ID: 11157

Compound class: Synthetic organic
Comment: SPTSSB (serine palmitoyltransferase small subunit B) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 112.02
Molecular weight 501.18
XLogP 1.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C/C(=C\CC12OC(C3C42Oc2cccc(c2C(=O)C4=CC(C1=O)C3)O)(C)C)/COC(=O)c1cccnc1
Isomeric SMILES C/C(=C\CC12OC(C3C42Oc2cccc(c2C(=O)C4=CC(C1=O)C3)O)(C)C)/COC(=O)c1cccnc1
InChI InChI=1S/C29H27NO7/c1-16(15-35-26(34)17-6-5-11-30-14-17)9-10-28-25(33)18-12-19-24(32)23-20(31)7-4-8-21(23)36-29(19,28)22(13-18)27(2,3)37-28/h4-9,11-12,14,18,22,31H,10,13,15H2,1-3H3/b16-9+
InChI Key ZSOFJUIAJLLJBK-CXUHLZMHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-4-(8-hydroxy-2,2-dimethyl-4,7-dioxo-1,2,5,7-tetrahydro-1,5-methanofuro[2,3-d]xanthen-3a(4H)-yl)-2-methylbut-2-en-1-yl nicotinate
Database Links Click here for help
GtoPdb PubChem SID 434122217
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