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
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Molecular structure representations generated using Open Babel