(Z)-2-CYANO-3-CYCLOPROPYL-3-HYDROXY-N-P-TOLYL-ACRYLAMIDE

/static/temp/default.svg Search structure
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 KHSWLMSHZNGFRT-SEYXRHQNSA-N
Smiles Cc1ccc(NC(=O)\C(=C(/O)\C2CC2)\C#N)cc1
InChI
InChI=1S/C14H14N2O2/c1-9-2-6-11(7-3-9)16-14(18)12(8-15)13(17)10-4-5-10/h2-3,6-7,10,17H,4-5H2,1H3,(H,16,18)/b13-12-

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N2O2
Molecular Weight 242.27
AlogP 2.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 73.12
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 870963.59 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 870963.59 - - -

Cross References

Resources Reference
ChEMBL CHEMBL141040
PubChem 54696339
CONTENTS