(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-(4-METHYLPIPERAZIN-1-YL)PROPAN-2-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 WBQYGZLHGZUXTR-UHFFFAOYSA-N
Smiles CN1CCN(CC(O)CSc2nnc(c3ccc(Br)cc3)c4ccccc24)CC1
InChI
InChI=1S/C22H25BrN4OS/c1-26-10-12-27(13-11-26)14-18(28)15-29-22-20-5-3-2-4-19(20)21(24-25-22)16-6-8-17(23)9-7-16/h2-9,18,28H,10-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25BrN4OS
Molecular Weight 473.43
AlogP 4.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 77.79
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - - 18.51-46.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 18.51-46.6

Cross References

Resources Reference
ChEMBL CHEMBL2283376
PubChem 76330915
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