2-DIPROPYLAMINOMETHYL-1-[3-OXO-3-(6-OXO-5,6-DIHYDRO-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-11-YL)-PROPYL]-PIPERIDINIUM

/static/temp/default.svg Search structure
Synonyms
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 MZDYABXXPZNUCT-UHFFFAOYSA-N
Smiles CCCN(CCC)CC1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24
InChI
InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H38N6O2
Molecular Weight 478.63
AlogP 4.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 80.8
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 35.0

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 Acetylcholine receptor
- - - 4.8-6.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- - - 4.8-6.1 -

Cross References

Resources Reference
ChEMBL CHEMBL279453
PubChem 119357
SureChEMBL SCHEMBL9824222
CONTENTS