4-AMINO-N'-[2-IODOPHENYLMETHYLIDENE]BUTANEHYDRAZIDE

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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 CEYFTBQZGPRVLP-RIYZIHGNSA-N
Smiles NCCCC(=O)N\N=C\c1ccccc1I
InChI
InChI=1S/C11H14IN3O/c12-10-5-2-1-4-9(10)8-14-15-11(16)6-3-7-13/h1-2,4-5,8H,3,6-7,13H2,(H,15,16)/b14-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14IN3O
Molecular Weight 331.15
AlogP 1.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 67.48
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283323
PubChem 76312791
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