1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PYRROLIDIN-3-OL

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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 LIROUCJHJSDZPV-UHFFFAOYSA-N
Smiles OC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)C1
InChI
InChI=1S/C18H19BrClNO2/c19-15-3-6-18(23-12-13-1-4-16(20)5-2-13)14(9-15)10-21-8-7-17(22)11-21/h1-6,9,17,22H,7-8,10-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19BrClNO2
Molecular Weight 396.71
AlogP 4.25
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 32.7
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 349.95 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 349.95 - - -

Cross References

Resources Reference
ChEMBL CHEMBL233638
PubChem 11326950
SureChEMBL SCHEMBL5699769
CONTENTS