VU0029767   Click here for help

GtoPdb Ligand ID: 3261

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 82.95
Molecular weight 363.16
XLogP 4.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1ccc(cc1)NCC(=O)NN=Cc1c(O)ccc2c1cccc2
Isomeric SMILES CCOc1ccc(cc1)NCC(=O)N/N=C/c1c(O)ccc2c1cccc2
InChI InChI=1S/C21H21N3O3/c1-2-27-17-10-8-16(9-11-17)22-14-21(26)24-23-13-19-18-6-4-3-5-15(18)7-12-20(19)25/h3-13,22,25H,2,14H2,1H3,(H,24,26)/b23-13+
InChI Key JWRJGCUSLSJMMD-YDZHTSKRSA-N
References
1. Marlo JE, Niswender CM, Days EL, Bridges TM, Xiang Y, Rodriguez AL, Shirey JK, Brady AE, Nalywajko T, Luo Q et al.. (2009)
Discovery and characterization of novel allosteric potentiators of M1 muscarinic receptors reveals multiple modes of activity.
Mol. Pharmacol., 75 (3): 577-88. [PMID:19047481]