1-(3-OXO-1,3-DIHYDROISOBENZOFURAN-5-YL)-3-M-TOLYLTHIOUREA

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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 AJJGEERXDGDQEB-UHFFFAOYSA-N
Smiles Cc1cccc(NC(=S)Nc2ccc3COC(=O)c3c2)c1
InChI
InChI=1S/C16H14N2O2S/c1-10-3-2-4-12(7-10)17-16(21)18-13-6-5-11-9-20-15(19)14(11)8-13/h2-8H,9H2,1H3,(H2,17,18,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2O2S
Molecular Weight 298.36
AlogP 4.46
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 82.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- - 141000 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - 141000 - -
Simian immunodeficiency virus
11600 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL443992
PubChem 25098030
CONTENTS