(S)-1-(7-ETHOXY-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)PROPAN-2-AMINE

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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 QCPKALQXQKTTQB-NSHDSACASA-N
Smiles CCOc1ccc2c(c1)c(C[C@H](C)N)c3CCCn23
InChI
InChI=1S/C16H22N2O/c1-3-19-12-6-7-16-14(10-12)13(9-11(2)17)15-5-4-8-18(15)16/h6-7,10-11H,3-5,8-9,17H2,1-2H3/t11-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22N2O
Molecular Weight 258.36
AlogP 2.87
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 40.18
Molecular species BASE
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 Serotonin receptor
4 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260565
PubChem 9838040
SureChEMBL SCHEMBL905809
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