nitrendipine   

GtoPdb Ligand ID: 2334

nitrendipine is an approved drug
Compound class: Synthetic organic
Comment: The approved drug nitrendipine is a racemic mixture of two enantiomers; (R)-nitrendipine and (S)-nitrendipine. The structure shown here does not specify stereochemistry and represents the mixture.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 107.77
Molecular weight 360.13
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C
Isomeric SMILES CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C
InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
InChI Key PVHUJELLJLJGLN-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name
O3-ethyl O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
International Nonproprietary Names
INN number INN
4739 nitrendipine
Comments
The approved drug nitrendipine is a racemic mixture of two enantiomers; (R)-nitrendipine and (S)-nitrendipine. The structure shown here does not specify stereochemistry and represents the mixture.
Database Links
BindingDB Ligand 50012016
CAS Registry No. 39562-70-4 (source: Scifinder)
ChEBI CHEBI:553570
ChEMBL Ligand CHEMBL475534
DrugBank Ligand DB01054
DrugCentral Ligand 1947
GtoPdb PubChem SID 135650723
PubChem CID 4507
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Wikipedia Nitrendipine

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Nitrendipine
Cat. No. 0601