4-(5-CHLOROBENZO[D]OXAZOL-2-YL)ANILINE


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	GYSYRVJSEWBENX-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)c2oc3ccc(Cl)cc3n2
InChI	InChI=1S/C13H9ClN2O/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H,15H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H9ClN2O
Molecular Weight	244.68
AlogP	3.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	52.05
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Ratio of CR50 for wild type Bacillus subtilis H17 to CR50 for recombination-deficient Bacillus subtilis M45	Bacillus subtilis	1.0
Genotoxicity in recombination-deficient Bacillus subtilis M45 assessed as growth inhibition	Bacillus subtilis	2000.0 ug.mL-1
Genotoxicity in wild type Bacillus subtilis H17 assessed as growth inhibition	Bacillus subtilis	2000.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2262687
PubChem	721058
SureChEMBL	SCHEMBL1734841
ZINC	ZINC00123003

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).