N-(4-PYRROL-1-YL)-2-BROMO BENZOYL)BENZOIC ACID HYDRAZIDE

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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 FCGWNNNABYDMOP-UHFFFAOYSA-N
Smiles Brc1ccccc1C(=O)NNC(=O)c2ccc(cc2)n3cccc3
InChI
InChI=1S/C18H14BrN3O2/c19-16-6-2-1-5-15(16)18(24)21-20-17(23)13-7-9-14(10-8-13)22-11-3-4-12-22/h1-12H,(H,20,23)(H,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14BrN3O2
Molecular Weight 384.23
AlogP 3.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 63.13
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chlorocebus aethiops
- 198200 - - -
Homo sapiens
- 201000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2281709
PubChem 27672223
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