relcovaptan   

GtoPdb Ligand ID: 2200

Synonyms: SR 49059 | SR-49059 | SR49059
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 147.85
Molecular weight 619.09
XLogP 3.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2C(C1C(=O)N1CCCC1C(=O)N)(O)c1ccccc1Cl)Cl
Isomeric SMILES COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2[C@]([C@@H]1C(=O)N1CCC[C@H]1C(=O)N)(O)c1ccccc1Cl)Cl
InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
InChI Key CEBYCSRFKCEUSW-NAYZPBBASA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
International Nonproprietary Names
INN number INN
7809 relcovaptan
Synonyms
SR 49059 | SR-49059 | SR49059
Database Links
BindingDB Ligand 50114031
CAS Registry No. 150375-75-0 (source: Scifinder)
ChEMBL Ligand CHEMBL419667
GtoPdb PubChem SID 135651080
PubChem CID 60943
Search Google for chemical match using the InChIKey CEBYCSRFKCEUSW-NAYZPBBASA-N
Search Google for chemicals with the same backbone CEBYCSRFKCEUSW
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Search UniChem for chemical match using the InChIKey CEBYCSRFKCEUSW-NAYZPBBASA-N
Search UniChem for chemicals with the same backbone CEBYCSRFKCEUSW
Wikipedia Relcovaptan

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Tocris
SR 49059
Cat. No. 2310