4-(BENZYLIDENEAMINO)PHENOL


Synonyms	4-(Benzylideneamino)Phenol
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	BVTLIIQDQAUXOI-GXDHUFHOSA-N
Smiles	Oc1ccc(cc1)\N=C\c2ccccc2
InChI	InChI=1S/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H/b14-10+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H11NO
Molecular Weight	197.23
AlogP	3.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Binding affinity to Cu2+	None	3.17 10'3/M
Binding affinity to Fe2+	None	1.62 10'4/M
Antioxidant activity assessed as Cu2+ quenching activity	None	3.49 10'11/M/s	Antioxidant activity assessed as Cu2+ quenching activity	None	3.49 10'3/M
Antioxidant activity assessed as Fe2+ quenching activity	None	4.09 10'3/M	Antioxidant activity assessed as Fe2+ quenching activity	None	4.09 10'11/M/s
Antioxidant activity assessed as inhibition of DPPH free radical	None	71500.0 nM
Antioxidant activity assessed as inhibition of ABTS free radical	None	6030.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL201858
SureChEMBL	SCHEMBL1877533
ZINC	ZINC17723719

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).