TERT-BUTYL 6-(2-AMINO-2-OXOETHYLAMINO)HEXYLCARBAMATE

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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 MAGMOHJZNSJNJC-UHFFFAOYSA-N
Smiles CC(C)(C)OC(=O)NCCCCCCNCC(=O)N
InChI
InChI=1S/C13H27N3O3/c1-13(2,3)19-12(18)16-9-7-5-4-6-8-15-10-11(14)17/h15H,4-10H2,1-3H3,(H2,14,17)(H,16,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H27N3O3
Molecular Weight 273.37
AlogP 0.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 93.44
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 5700-54300 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5700-54300 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2238457
PubChem 76329943
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