URB-597

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII PX47LB88FO
EPA CompTox DTXSID70203046

Structure

InChI Key ROFVXGGUISEHAM-UHFFFAOYSA-N
Smiles NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChI
InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N2O3
Molecular Weight 338.41
AlogP 3.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 81.42
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 0.24-986 - 1.2-4 7-100
Ion channel Voltage-gated ion channel Transient receptor potential channel
100 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bacteria
- - - - 21
Canis lupus familiaris
- 22 - - -
Cavia porcellus
- 26 - - -
Equus caballus
- 7 - - -
Felis catus
- 12 - - -
Homo sapiens
100 0.24-986 - - 7-98
Mus musculus
- 4.6-110 - 1.2 16
Oryctolagus cuniculus
- 0.8 - - -
Rattus norvegicus
- 0.5-240 - 4 8-100
Sus scrofa
- - - - 68

Cross References

Resources Reference
ChEMBL CHEMBL184238
FDA SRS PX47LB88FO
Guide to Pharmacology 4339
PubChem 1383884
SureChEMBL SCHEMBL93842
ZINC ZINC000001238258
CONTENTS