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Inhibitor Report for: Indol-carbodithioate-azepane

potential anti-dandruff target IC50 for malgo-a8puy1 20.09 +/- 7.00 pNPA 0.19 +/- 0.06 Monolein 24.36 +/- 4.64 pNPC


General
Type Indole, Azepane, Sulfur Compound
Chemical_Nomenclature 2-(3-oxo-1H-isoindol-2-yl)ethyl azepane-1-carbodithioate
Canonical SMILES C1CCCN(CC1)C(=S)SCCN2CC3=CC=CC=C3C2=O
InChI InChI=1S/C17H22N2OS2/c20-16-15-8-4-3-7-14(15)13-19(16)11-12-22-17(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-13H2
InChIKey WEHDTZJWYLEHTE-UHFFFAOYSA-N
Other name(s) CHEMBL3609530 ; 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)ethyl azepane-1-carbodithioate ; Oprea1_239039 ; Oprea1_535584 ; CBDivE_013392 ; ZINC207678
________________________________________________________________________________________________
MW|334.5
Formula|C17H22N2OS2
CAS_number|293762-44-4
PubChem|754254
UniChem|WEHDTZJWYLEHTE-UHFFFAOYSA-N
IUPHAR|
Wikipedia|

Target
Families | Indol-carbodithioate-azepane ligand of proteins in family: Lipase_3
Protein | malgo-a8puy1

References:
Search PubMed for references concerning: Indol-carbodithioate-azepane
    Title: Novel inhibitor against Malassezia globosa LIP1 (SMG1), a potential anti-dandruff target
    Guo S, Huang W, Zhang J, Wang Y
    Ref: Bioorganic & Medicinal Chemistry Lett, 25:3464, 2015 : PubMed