2-[(1H-BENZIMIDAZOL-2-YLMETHYL)AMINO]-2-METHYLPROPANE-1,3-DIOL

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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 ABXSYRUREXINDQ-UHFFFAOYSA-N
Smiles CC(CO)(CO)NCc1nc2ccccc2[nH]1
InChI
InChI=1S/C12H17N3O2/c1-12(7-16,8-17)13-6-11-14-9-4-2-3-5-10(9)15-11/h2-5,13,16-17H,6-8H2,1H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N3O2
Molecular Weight 235.28
AlogP 0.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 81.17
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

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 Histamine receptor
- - - - 0-85.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 0-85.7

Cross References

Resources Reference
ChEMBL CHEMBL2262480
PubChem 76315756
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