(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-[4-(2-ETHOXYPHENYL)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 WYQIZJIQGCPDDP-UHFFFAOYSA-N
Smiles CCOc1ccccc1N2CCN(CC(O)CSc3nnc(c4ccc(Br)cc4)c5ccccc35)CC2
InChI
InChI=1S/C29H31BrN4O2S/c1-2-36-27-10-6-5-9-26(27)34-17-15-33(16-18-34)19-23(35)20-37-29-25-8-4-3-7-24(25)28(31-32-29)21-11-13-22(30)14-12-21/h3-14,23,35H,2,15-20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31BrN4O2S
Molecular Weight 579.55
AlogP 6.49
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 87.02
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

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
- - - - 12.05-31.55
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 12.05-31.55

Cross References

Resources Reference
ChEMBL CHEMBL2283379
PubChem 76323685
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