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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Specialist databases
GPCRdb Ligand saredutant
Other databases
BindingDB Ligand 50071484
CAS Registry No. 142001-63-6 (source: Scifinder)
ChEMBL Ligand CHEMBL308148
GtoPdb PubChem SID 135650980
PubChem CID 104974
Search Google for chemical match using the InChIKey PGKXDIMONUAMFR-AREMUKBSSA-N
Search Google for chemicals with the same backbone PGKXDIMONUAMFR
Search PubMed clinical trials saredutant
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UniChem Compound Search for chemical match using the InChIKey PGKXDIMONUAMFR-AREMUKBSSA-N
UniChem Connectivity Search for chemical match using the InChIKey PGKXDIMONUAMFR-AREMUKBSSA-N
Wikipedia Saredutant