(5-HYDROXY-1H-INDOL-2-YL)(4-METHYLPIPERAZIN-1-YL)METHANONE

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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 QOSPKSLTUPIIQV-UHFFFAOYSA-N
Smiles CN1CCN(CC1)C(=O)c2cc3cc(O)ccc3[nH]2
InChI
InChI=1S/C14H17N3O2/c1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h2-3,8-9,15,18H,4-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N3O2
Molecular Weight 259.3
AlogP 1.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 59.57
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

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 Histamine receptor
- - - 23-23014418.17 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 23-23014418.17 -

Cross References

Resources Reference
ChEMBL CHEMBL128958
PubChem 10923241
SureChEMBL SCHEMBL6130834
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