saredutant   Click here for help

GtoPdb Ligand ID: 2111

Synonyms: SR 48,968 | SR 48968 | SR-48,968 | SR48968 | SR48968C
Compound class: Synthetic organic
Comment: Saredutant is a tachykinin NK2 receptor antagonist that was developed by Sanofi-Aventis for anti-depressant potential [5,7-8,10].
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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 11
Topological polar surface area 52.65
Molecular weight 551.21
XLogP 6.27
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NC1(CCN(CC1)CCC(c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
Isomeric SMILES CC(=O)NC1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
InChI Key PGKXDIMONUAMFR-AREMUKBSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
International Nonproprietary Names Click here for help
INN number INN
7487 saredutant
Synonyms Click here for help
SR 48,968 | SR 48968 | SR-48,968 | SR48968 | SR48968C
Database Links Click here for help
BindingDB Ligand 50071484
CAS Registry No. 142001-63-6 (source: Scifinder)
ChEMBL Ligand CHEMBL308148
GtoPdb PubChem SID 135650980
PubChem CID 104974
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Wikipedia Saredutant