S-METHYL 3-(3-INDOLYL)PROPYLDITHIOCARBONATE


Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NUZDWEJOUAPHSP-UHFFFAOYSA-N
Smiles	CSC(=S)OCCCc1c[nH]c2ccccc12
InChI	InChI=1S/C13H15NOS2/c1-17-13(16)15-8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H15NOS2
Molecular Weight	265.39
AlogP	4.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	82.41
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Drug metabolism in Leptosphaeria maculans isolate BJ-125 assessed as rate of transformation to 3-(3-indolyl)-1-propanol at 0.10 mM after 24 hr by HPLC analysis	Leptosphaeria maculans	60.0 %
Drug metabolism in Leptosphaeria maculans isolate BJ-125 assessed as drug recovery at 0.10 mM after 24 hr by HPLC analysis	Leptosphaeria maculans	None
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.1 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	5.0 %
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.2 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	18.0 %
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.5 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	31.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229815
PubChem	66552374

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).