PIPERTRAMINE AMIDE

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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 UWKMFEOQWPCWLU-UHFFFAOYSA-N
Smiles COc1ccccc1CN2CCC(CC2)C3CCN(CC3)C(=O)CCCCCCC(=O)N4CCC(CC4)C5CCN(Cc6ccccc6OC)CC5
InChI
InChI=1S/C44H66N4O4/c1-51-41-13-9-7-11-39(41)33-45-25-17-35(18-26-45)37-21-29-47(30-22-37)43(49)15-5-3-4-6-16-44(50)48-31-23-38(24-32-48)36-19-27-46(28-20-36)34-40-12-8-10-14-42(40)52-2/h7-14,35-38H,3-6,15-34H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H66N4O4
Molecular Weight 715.02
AlogP 6.92
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 65.56
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 52.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
0.0316-3.89 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL130835
PubChem 10865439
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