Molecule Category Salt-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 IEJUDXLGESRWPP-UHFFFAOYSA-N
Smiles CNC(C)COc1cc(Cl)ccc1Cl.OC(=O)C(=O)O
InChI
InChI=1S/C10H13Cl2NO.C2H2O4/c1-7(13-2)6-14-10-5-8(11)3-4-9(10)12;3-1(4)2(5)6/h3-5,7,13H,6H2,1-2H3;(H,3,4)(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl2NO5
Molecular Weight 324.16
AlogP 3.12
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 21.26
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Toxicity in Mus musculus (mouse) assessed as muscle twitching at 20 mg/kg, ip Mus musculus None
Toxicity in Mus musculus (mouse) assessed as tremors at 20 mg/kg, ip Mus musculus None
Toxicity in Mus musculus (mouse) assessed as irritability at 20 mg/kg, ip Mus musculus None
Toxicity in Mus musculus (mouse) assessed as difficulties in respiration at 20 mg/kg, ip Mus musculus None
Toxicity in Mus musculus (mouse) assessed as protrusion of eyes at 20 mg/kg, ip Mus musculus None
Toxicity in Mus musculus (mouse) assessed as skeletal muscle incoordination at 20 mg/kg, ip Mus musculus None
Toxicity in Mus musculus (mouse) assessed as tail and hair erection at 20 mg/kg, ip Mus musculus None
Toxicity in Mus musculus (mouse) assessed as epilepsy at 20 mg/kg, ip Mus musculus None
Toxicity in Mus musculus (mouse) assessed as excitation at 20 mg/kg, ip Mus musculus None
Analgesic activity in Mus musculus (mouse) assessed as writhing response at 20 mg/kg, ip relative to control Mus musculus 66.0 %
Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay Homo sapiens 5404.0 nM
Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay Homo sapiens 6692.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2260927
PubChem 76322955