UNC0006   

GtoPdb Ligand ID: 7651

Compound class: Synthetic organic
Comment: UNC0006 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 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 44.81
Molecular weight 461.16
XLogP 4.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1CCc2c(N1)cc(cc2)OCCCCN1CCCN(CC1)c1cccc(c1Cl)Cl
Isomeric SMILES O=C1CCc2c(N1)cc(cc2)OCCCCN1CCCN(CC1)c1cccc(c1Cl)Cl
InChI InChI=1S/C24H29Cl2N3O2/c25-20-5-3-6-22(24(20)26)29-13-4-12-28(14-15-29)11-1-2-16-31-19-9-7-18-8-10-23(30)27-21(18)17-19/h3,5-7,9,17H,1-2,4,8,10-16H2,(H,27,30)
InChI Key NGCKUAWDNUFNBB-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-tetrahydroquinolin-2-one
Database Links
ChEMBL Ligand CHEMBL2165126
GtoPdb PubChem SID 223365986
PubChem CID 56597938
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