N-(PYRIDIN-3-YLMETHYL)PROPAN-1-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 GCBOUAABYXKHIS-UHFFFAOYSA-N
Smiles CCCNCc1cccnc1
InChI
InChI=1S/C9H14N2/c1-2-5-10-7-9-4-3-6-11-8-9/h3-4,6,8,10H,2,5,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2
Molecular Weight 150.22
AlogP 1.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 24.92
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 11.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 17000000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Musca domestica
- 17000000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286833
PubChem 4716572
SureChEMBL SCHEMBL3738479
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