DQP-1105   

GtoPdb Ligand ID: 7843

Synonyms: KB-272091
Compound class: Synthetic organic
Comment: DQP-1105 is a negative allosteric modulator of the GluN2C/D NMDA receptor inhibiting receptor function more potently when glutamate (but not glycine) is present [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 99.4
Molecular weight 557.1
XLogP 5.53
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCC(=O)N1N=C(CC1c1ccc(cc1)Br)C1C(=O)N=c2c(=C1c1ccccc1)cc(cc2)C
Isomeric SMILES OC(=O)CCC(=O)N1N=C(CC1c1ccc(cc1)Br)C1C(=O)N=c2c(=C1c1ccccc1)cc(cc2)C
InChI InChI=1S/C29H24BrN3O4/c1-17-7-12-22-21(15-17)27(19-5-3-2-4-6-19)28(29(37)31-22)23-16-24(18-8-10-20(30)11-9-18)33(32-23)25(34)13-14-26(35)36/h2-12,15,24,28H,13-14,16H2,1H3,(H,35,36)
InChI Key ACUGSRUCGXYFTL-UHFFFAOYSA-N
References
1. Acker TM, Yuan H, Hansen KB, Vance KM, Ogden KK, Jensen HS, Burger PB, Mullasseril P, Snyder JP, Liotta DC et al.. (2011)
Mechanism for noncompetitive inhibition by novel GluN2C/D N-methyl-D-aspartate receptor subunit-selective modulators.
Mol. Pharmacol., 80 (5): 782-95. [PMID:21807990]