TRANS-[(3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]ANILINE

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Search structure


Molecule Category	Free-form
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	KNXBUNGDFATASD-GHKDQAKYSA-N
Smiles	C1Oc2ccc(\C=C\C=N\c3ccccc3)cc2O1
InChI	InChI=1S/C16H13NO2/c1-2-6-14(7-3-1)17-10-4-5-13-8-9-15-16(11-13)19-12-18-15/h1-11H,12H2/b5-4+,17-10+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H13NO2
Molecular Weight	251.28
AlogP	3.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	30.82
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
Antioxidant activity assessed as inhibition of DPPH radical formation at 2 mg/ml after 30 min by spectrophotometric analysis	None	25.82 %
Antimicrobial activity against Trichophyton rubrum MTCC 296 assessed as growth inhibition after 5 days by broth microdilution method	Trichophyton rubrum	990000.0 nM
Antimicrobial activity against Aspergillus sydowii MTCC 4335 assessed as growth inhibition after 5 days by broth microdilution method	Aspergillus sydowii	1990000.0 nM
Antimicrobial activity against Aspergillus parasiticus MTCC 2797 assessed as growth inhibition after 5 days by broth microdilution method	Aspergillus parasiticus	1990000.0 nM
Antimicrobial activity against Aspergillus niger MTCC 404 assessed as growth inhibition after 5 days by broth microdilution method	Aspergillus niger	990000.0 nM
Antimicrobial activity against Pichia kudriavzevii MTCC 231 assessed as growth inhibition after 24 hr by broth microdilution method	Pichia kudriavzevii	490000.0 nM
Antimicrobial activity against Candida albicans MTCC 3017 assessed as growth inhibition after 24 hr by broth microdilution method	Candida albicans	990000.0 nM
Antimicrobial activity against Enterobacter cloacae MTCC 509 assessed as growth inhibition after 24 hr by broth microdilution method	Enterobacter cloacae	990000.0 nM
Antimicrobial activity against Pseudomonas aeruginosa MTCC 424 assessed as growth inhibition after 24 hr by broth microdilution method	Pseudomonas aeruginosa	250000.0 nM
Antimicrobial activity against Klebsiella pneumoniae MTCC 109 assessed as growth inhibition after 24 hr by broth microdilution method	Klebsiella pneumoniae	990000.0 nM
Antimicrobial activity against Escherichia coli MTCC 43 assessed as growth inhibition after 24 hr by broth microdilution method	Escherichia coli	1990000.0 nM
Antimicrobial activity against Burkholderia cepacia MTCC 438 assessed as growth inhibition after 24 hr by broth microdilution method	Burkholderia cepacia	490000.0 nM
Antimicrobial activity against Micrococcus luteus MTCC 2470 assessed as growth inhibition after 24 hr by broth microdilution method	Micrococcus luteus	990000.0 nM
Antimicrobial activity against Bacillus subtilis MTCC 121 assessed as growth inhibition after 24 hr by broth microdilution method	Bacillus subtilis	1990000.0 nM
Antimicrobial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition after 24 hr by broth microdilution method	Staphylococcus aureus	1990000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2296040

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).