N-DODECYL LYSINE 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 YKFORZPFABJQKU-KRWDZBQOSA-N
Smiles CCCCCCCCCCCCNC(=O)[C@@H](N)CCCCN
InChI
InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H39N3O
Molecular Weight 313.52
AlogP 3.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 16.0
Polar Surface Area 81.14
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
0.282-0.417 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL104845
PubChem 10805166
SureChEMBL SCHEMBL5947035
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