1-[(3S)-3-(4-METHOXYPHENYL)HEPTYL]-1H-1,2,4-TRIAZOLE


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	UCIULKFVCITFNF-AWEZNQCLSA-N
Smiles	CCCC[C@@H](CCn1cncn1)c2ccc(OC)cc2
InChI	InChI=1S/C16H23N3O/c1-3-4-5-14(10-11-19-13-17-12-18-19)15-6-8-16(20-2)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3/t14-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H23N3O
Molecular Weight	273.37
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	39.94
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Penicillium digitatum at 26 degC after 48 hr by growth inhibition test	Penicillium digitatum	0.97 ug.mL-1
Fungicidal activity against Penicillium digitatum at 50 mg/l at 26 degC after 48 hr by growth inhibition test	Penicillium digitatum	97.0 %
Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method	Penicillium digitatum	180.0 nM
Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells assessed as absorption spectral changes with maximum at 420-430 nm and trough at 385-400 nm (type II) by binding spectrum method	Penicillium digitatum	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2229712

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).