(-)-devapamil   Click here for help

GtoPdb Ligand ID: 2517

Synonyms: (-)-D888 | (-)-desmethoxyverapamil | 4-desmethoxyverapamil (4-DMV)
Compound class: Synthetic organic
Comment: One of the enantiomers forming the racemic INN-assigned compound devapamil (PubChem CID 65832). Some of the links in the table above may refer to the racemate.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 54.72
Molecular weight 424.27
XLogP 5.05
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
Isomeric SMILES COc1cccc(c1)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
InChI InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t26-/m0/s1
InChI Key VMVKIDPOEOLUFS-SANMLTNESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
International Nonproprietary Names Click here for help
INN number INN
5696 devapamil
Synonyms Click here for help
(-)-D888 | (-)-desmethoxyverapamil | 4-desmethoxyverapamil (4-DMV)
Database Links Click here for help
ChEBI CHEBI:34673
GtoPdb PubChem SID 53801062
PubChem CID 107928
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Wikipedia Devapamil