(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-[4-(4-METHOXYPHENYL)PIPERAZIN-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 RCWOHQRNVKXGTO-UHFFFAOYSA-N
Smiles COc1ccc(cc1)N2CCN(CC(O)CSc3nnc(c4ccc(Br)cc4)c5ccccc35)CC2
InChI
InChI=1S/C28H29BrN4O2S/c1-35-24-12-10-22(11-13-24)33-16-14-32(15-17-33)18-23(34)19-36-28-26-5-3-2-4-25(26)27(30-31-28)20-6-8-21(29)9-7-20/h2-13,23,34H,14-19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29BrN4O2S
Molecular Weight 565.52
AlogP 6.14
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 87.02
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

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
- - - - 15.43-18.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 15.43-18.9

Cross References

Resources Reference
ChEMBL CHEMBL2283381
PubChem 76334503
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