nelivaptan   Click here for help

GtoPdb Ligand ID: 2202

Synonyms: SSR-149,415 | SSR149415
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 134.3
Molecular weight 629.16
XLogP 2.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(OC)ccc1S(=O)(=O)N1c2ccc(cc2C(C1=O)(N1CC(CC1C(=O)N(C)C)O)c1ccccc1OC)Cl
Isomeric SMILES COc1cc(OC)ccc1S(=O)(=O)N1c2ccc(cc2[C@@](C1=O)(N1C[C@@H](C[C@H]1C(=O)N(C)C)O)c1ccccc1OC)Cl
InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
InChI Key NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
International Nonproprietary Names Click here for help
INN number INN
8903 nelivaptan
Synonyms Click here for help
SSR-149,415 | SSR149415
Database Links Click here for help
BindingDB Ligand 50299343
CAS Registry No. 439687-69-1 (source: Scifinder)
ChEMBL Ligand CHEMBL582857
GtoPdb PubChem SID 135651087
PubChem CID 9895468
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Wikipedia Nelivaptan

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Tocris
SSR 149415
Cat. No. 6195