Ro5028442   

GtoPdb Ligand ID: 8529

Synonyms: RG-7716 | RG7716 | Ro-5028442
Compound class: Synthetic organic
Comment: Ro5028442 is an investigational selective brain-penetrant antagonist of the vasopressin V1A receptor. The discovery of this compound is reported in [1], where it is compound 8.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 36.02
Molecular weight 439.2
XLogP 3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN(CCN1CC(c2c1cc(Cl)cc2)C(=O)N1CCC2(CC1)OCc1c2cccc1)C
Isomeric SMILES CN(CCN1CC(c2c1cc(Cl)cc2)C(=O)N1CCC2(CC1)OCc1c2cccc1)C
InChI InChI=1S/C25H30ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15,21H,9-14,16-17H2,1-2H3
InChI Key DRMVDBATNZBNEB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
{2-[6-chloro-3-({3H-spiro[2-benzofuran-1,4'-piperidine]-1'-yl}carbonyl)-2,3-dihydro-1H-indol-1-yl]ethyl}dimethylamine
Synonyms
RG-7716 | RG7716 | Ro-5028442
Database Links
GtoPdb PubChem SID 252166731
PubChem CID 91827367
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Wikipedia RG7716