UNC9975   

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].
2D Structure
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Physico-chemical Properties
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
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
Classification
Compound class Synthetic organic
IUPAC Name
7-{4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy}-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
Database Links
ChEMBL Ligand CHEMBL2165119
GtoPdb PubChem SID 223365985
PubChem CID 56593482
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