BIFONAZOLE

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Search structure


Synonyms	BAY-H-4502 Bifonazole Mycospor
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	OCAPBUJLXMYKEJ-UHFFFAOYSA-N
Smiles	c1ccc(cc1)C(c2ccc(cc2)c3ccccc3)n4ccnc4
InChI	InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H18N2
Molecular Weight	310.39
AlogP	4.64
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	17.82
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Passalora fulva TK5318 at 28 degC measured after 72 hr by microdilution method	Passalora fulva	64.0 10'-2 umol/ml		Antifungal activity against Passalora fulva TK5318 at 28 degC measured after 72 hr by microdilution method	Passalora fulva	32.0 10'-2 umol/ml
Antifungal activity against Aspergillus versicolor ATCC 11730 at 28 degC measured after 72 hr by microdilution method	Aspergillus versicolor	64.0 10'-2 umol/ml		Antifungal activity against Aspergillus versicolor ATCC 11730 at 28 degC measured after 72 hr by microdilution method	Aspergillus versicolor	32.0 10'-2 umol/ml
Antifungal activity against Aspergillus flavus ATCC 9643 at 28 degC measured after 72 hr by microdilution method	Aspergillus flavus	64.0 10'-2 umol/ml		Antifungal activity against Aspergillus flavus ATCC 9643 at 28 degC measured after 72 hr by microdilution method	Aspergillus flavus	48.0 10'-2 umol/ml
Antifungal activity against Aspergillus niger ATCC 6275 at 28 degC measured after 72 hr by microdilution method	Aspergillus niger	64.0 10'-2 umol/ml		Antifungal activity against Aspergillus niger ATCC 6275 at 28 degC measured after 72 hr by microdilution method	Aspergillus niger	48.0 10'-2 umol/ml
Antifungal activity against Hypocrea rufa IAM 5061 at 28 degC measured after 72 hr by microdilution method	Hypocrea rufa	80.0 10'-2 umol/ml		Antifungal activity against Hypocrea rufa IAM 5061 at 28 degC measured after 72 hr by microdilution method	Hypocrea rufa	64.0 10'-2 umol/ml
Antifungal activity against plant isolate Aspergillus fumigatus at 28 degC measured after 72 hr by microdilution method	Aspergillus fumigatus	64.0 10'-2 umol/ml		Antifungal activity against plant isolate Aspergillus fumigatus at 28 degC measured after 72 hr by microdilution method	Aspergillus fumigatus	48.0 10'-2 umol/ml
Antifungal activity against Penicillium ochrochloron ATCC 9112 at 28 degC measured after 72 hr by microdilution method	Penicillium ochrochloron	64.0 10'-2 umol/ml		Antifungal activity against Penicillium ochrochloron ATCC 9112 at 28 degC measured after 72 hr by microdilution method	Penicillium ochrochloron	48.0 10'-2 umol/ml
Antifungal activity against Talaromyces funiculosus ATCC 36839 at 28 degC measured after 72 hr by microdilution method	Talaromyces funiculosus	80.0 10'-2 umol/ml		Antifungal activity against Talaromyces funiculosus ATCC 36839 at 28 degC measured after 72 hr by microdilution method	Talaromyces funiculosus	64.0 10'-2 umol/ml

Cross References

Resources	Reference
ChEMBL	CHEMBL277535
PubChem	2378
SureChEMBL	SCHEMBL36803

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).