2-[PENT-1,3-DIYNYL]-5-[4-HYDROXYBUT-1-YNYL]THIOPHENE

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Search structure


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	DGRYPUZVMYTRRW-UHFFFAOYSA-N
Smiles	CC#CC#Cc1ccc(C#CCCO)s1
InChI	InChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H10OS
Molecular Weight	214.28
AlogP	4.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	48.47
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Growth inhibition of Fusarium oxysporum at 30 uM after 48 hr by 96-well microtiter based microdilution method	Fusarium oxysporum	100.0 %
Growth inhibition of Colletotrichum gloeosporioides at 30 uM after 48 hr by 96-well microtiter based microdilution method	Colletotrichum gloeosporioides	100.0 %
Growth inhibition of Fusarium oxysporum at 0.3 to 30 uM after 48 hr by 96-well microtiter based microdilution method	Fusarium oxysporum	None
Growth inhibition of Colletotrichum gloeosporioides at 0.3 to 30 uM after 48 hr by 96-well microtiter based microdilution method	Colletotrichum gloeosporioides	None
Antifungal activity against Botryotinia fuckeliana after 72 hr by 96-well microtiter based microdilution method	Botryotinia fuckeliana	41000.0 nM
Antifungal activity against Fusarium oxysporum after 72 hr by 96-well microtiter based microdilution method	Fusarium oxysporum	20000.0 nM
Antifungal activity against Phomopsis obscurans after 72 hr by 96-well microtiter based microdilution method	Phomopsis obscurans	13500.0 nM
Antifungal activity against Plasmopara viticola after 72 hr by 96-well microtiter based microdilution method	Plasmopara viticola	4000.0 nM
Antifungal activity against Colletotrichum acutatum after 72 hr by 96-well microtiter based microdilution method	Colletotrichum acutatum	19200.0 nM
Antifungal activity against Colletotrichum fragariae after 72 hr by 96-well microtiter based microdilution method	Colletotrichum fragariae	12500.0 nM
Antifungal activity against Colletotrichum gloeosporioides after 72 hr by 96-well microtiter based microdilution method	Colletotrichum gloeosporioides	6000.0 nM
Antifungal activity against Fusarium oxysporum after 48 hr by 96-well microtiter based microdilution method	Fusarium oxysporum	9500.0 nM
Antifungal activity against Botryotinia fuckeliana after 48 hr by 96-well microtiter based microdilution method	Botryotinia fuckeliana	29400.0 nM
Antifungal activity against Phomopsis obscurans after 48 hr by 96-well microtiter based microdilution method	Phomopsis obscurans	2900.0 nM
Antifungal activity against Plasmopara viticola after 48 hr by 96-well microtiter based microdilution method	Plasmopara viticola	1600.0 nM
Antifungal activity against Colletotrichum fragariae after 48 hr by 96-well microtiter based microdilution method	Colletotrichum fragariae	4400.0 nM
Antifungal activity against Colletotrichum acutatum after 48 hr by 96-well microtiter based microdilution method	Colletotrichum acutatum	3500.0 nM
Antifungal activity against Colletotrichum gloeosporioides after 48 hr by 96-well microtiter based microdilution method	Colletotrichum gloeosporioides	2600.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2252904
PubChem	14890287

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).