DIPHENYLUREA

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Synonyms
Molecule Category Free-form
UNII 94YD8RMX5B
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 GWEHVDNNLFDJLR-UHFFFAOYSA-N
Smiles O=C(Nc1ccccc1)Nc2ccccc2
InChI
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N2O
Molecular Weight 212.25
AlogP 2.52
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 41.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 1200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL354676
FDA SRS 94YD8RMX5B
PDB BSU
PubChem 7595
SureChEMBL SCHEMBL133103
ZINC ZINC12416741
CONTENTS