GNF-1331   Click here for help

GtoPdb Ligand ID: 12019

Synonyms: GNF1331
Compound class: Synthetic organic
Comment: GNF-1331 is an experimental inhibitor of the membrane bound O-acyl transferase porcupine (PORCN) [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 9
Topological polar surface area 148.36
Molecular weight 440.11
XLogP 3.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c(SCC(=O)Nc2nc3c(s2)cc(cc3)OC)nnc1c1ccncc1
Isomeric SMILES CCCn1c(nnc1SCC(=O)Nc1nc2c(s1)cc(cc2)OC)c1ccncc1
InChI InChI=1S/C20H20N6O2S2/c1-3-10-26-18(13-6-8-21-9-7-13)24-25-20(26)29-12-17(27)23-19-22-15-5-4-14(28-2)11-16(15)30-19/h4-9,11H,3,10,12H2,1-2H3,(H,22,23,27)
InChI Key JIUFLMSAFMXEEC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Synonyms Click here for help
GNF1331
Database Links Click here for help
BindingDB Ligand 50533136
ChEMBL Ligand CHEMBL4540197
GtoPdb PubChem SID 464244160
PubChem CID 4993304
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UniChem Connectivity Search for chemical match using the InChIKey JIUFLMSAFMXEEC-UHFFFAOYSA-N