UNC9975   Click here for help

GtoPdb Ligand ID: 7650

Compound class: Synthetic organic
Comment: UNC9975 is an analog of aripiprazole and is a β-arrestin–biased dopamine D2 receptor ligand [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 57.7
Molecular weight 462.16
XLogP 5.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCc2c(N1)nc(cc2)OCCCCN1CCCN(CC1)c1cccc(c1Cl)Cl
Isomeric SMILES O=C1CCc2c(N1)nc(cc2)OCCCCN1CCCN(CC1)c1cccc(c1Cl)Cl
InChI InChI=1S/C23H28Cl2N4O2/c24-18-5-3-6-19(22(18)25)29-13-4-12-28(14-15-29)11-1-2-16-31-21-10-8-17-7-9-20(30)26-23(17)27-21/h3,5-6,8,10H,1-2,4,7,9,11-16H2,(H,26,27,30)
InChI Key JQSRFMXTGAVHIR-UHFFFAOYSA-N
References
1. Allen JA, Yost JM, Setola V, Chen X, Sassano MF, Chen M, Peterson S, Yadav PN, Huang XP, Feng B et al.. (2011)
Discovery of β-arrestin-biased dopamine D2 ligands for probing signal transduction pathways essential for antipsychotic efficacy.
Proc. Natl. Acad. Sci. U.S.A., 108 (45): 18488-93. [PMID:22025698]