1-(2,4-DICHLORO-PHENYL)-7-NITRO-1,4,5,6-TETRAHYDRO-1,2-DIAZA-BENZO[E]AZULENE-3-CARBOXYLIC ACID PIPERIDIN-1-YLAMIDE

/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 OYTPXCNPHCBFOT-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc2c1CCCc3c(nn(c23)c4ccc(Cl)cc4Cl)C(=O)NN5CCCCC5
InChI
InChI=1S/C24H23Cl2N5O3/c25-15-10-11-21(19(26)14-15)30-23-17-7-5-9-20(31(33)34)16(17)6-4-8-18(23)22(27-30)24(32)28-29-12-2-1-3-13-29/h5,7,9-11,14H,1-4,6,8,12-13H2,(H,28,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23Cl2N5O3
Molecular Weight 500.38
AlogP 6.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 95.97
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

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) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
- - - 100-100 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 100-100 -

Cross References

Resources Reference
ChEMBL CHEMBL2296774
PubChem 76324059
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