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

Target

Families : Indol-carbodithioate-azepane ligand of proteins in family
Lipase_3

Protein :
malgo-a8puy1

References (1)

Title : Novel inhibitor against Malassezia globosa LIP1 (SMG1), a potential anti-dandruff target - Guo_2015_Bioorg.Med.Chem.Lett_25_3464
Author(s) : Guo S , Huang W , Zhang J , Wang Y
Ref : Bioorganic & Medicinal Chemistry Lett , 25 :3464 , 2015
Abstract :
PubMedSearch : Guo_2015_Bioorg.Med.Chem.Lett_25_3464
PubMedID: 26199121
Gene_locus related to this paper: malgo-a8puy1