N-(4-METHOXYPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE

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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 ...

Structure

InChI Key XZCDEJOUGGFBTJ-UHFFFAOYSA-N
Smiles COc1ccc(NC(=S)N\N=C\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])cc1
InChI
InChI=1S/C16H13N5O4S/c1-25-11-5-2-9(3-6-11)17-16(26)20-19-14-12-8-10(21(23)24)4-7-13(12)18-15(14)22/h2-8H,1H3,(H2,17,20,26)(H,18,19,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N5O4S
Molecular Weight 371.37
AlogP 3.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 152.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arthroderma otae
- - - - 0
Aspergillus flavus
- - - - 20
Candida albicans
- - - - 0
Candida glabrata
- - - - 0
Fusarium solani
- - - - 0
Homo sapiens
- - - - 33.6-47.6

Cross References

Resources Reference
ChEMBL CHEMBL489742
PubChem 8158140
SureChEMBL SCHEMBL469971
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