compound 8 [Avgoustou et al., 2020]   Click here for help

GtoPdb Ligand ID: 11148

Compound class: Synthetic organic
Comment: Potent AM2 receptor (Adrenomedullin-2 Receptor) antagonist [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 103.43
Molecular weight 525.27
XLogP 2.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CNCc1ccccc1CN(C(=O)C(C)(C)C)CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2
Isomeric SMILES CNCc1ccccc1CN(C(=O)C(C)(C)C)CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2
InChI InChI=1S/C31H35N5O3/c1-30(2,3)29(39)36(18-22-9-6-5-8-21(22)17-32-4)19-26(37)34-24-12-11-20-15-31(16-23(20)14-24)25-10-7-13-33-27(25)35-28(31)38/h5-14,32H,15-19H2,1-4H3,(H,34,37)(H,33,35,38)/t31-/m1/s1
InChI Key CKZLNCWDRQNNEQ-WJOKGBTCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2,2-dimethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]propanamide
Database Links Click here for help
GtoPdb PubChem SID 434122208
PubChem CID 142473584
Search Google for chemical match using the InChIKey CKZLNCWDRQNNEQ-WJOKGBTCSA-N
Search Google for chemicals with the same backbone CKZLNCWDRQNNEQ
Search UniChem for chemical match using the InChIKey CKZLNCWDRQNNEQ-WJOKGBTCSA-N
Search UniChem for chemicals with the same backbone CKZLNCWDRQNNEQ