nifedipine   Click here for help

GtoPdb Ligand ID: 2514

Synonyms: Adalat® | BAY-A-1040 | Procardia®
Approved drug PDB Ligand
nifedipine is an approved drug (FDA (1981))
Compound class: Synthetic organic
Comment: One of the dihydropyridine class of drugs.
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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 6
Topological polar surface area 107.77
Molecular weight 346.12
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C
Isomeric SMILES COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C
InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
InChI Key HYIMSNHJOBLJNT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1981))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
International Nonproprietary Names Click here for help
INN number INN
3222 nifedipine
Synonyms Click here for help
Adalat® | BAY-A-1040 | Procardia®
Database Links Click here for help
BindingDB Ligand 50000778
CAS Registry No. 21829-25-4
ChEBI CHEBI:7565
ChEMBL Ligand CHEMBL193
DrugBank Ligand DB01115
DrugCentral Ligand 1922
GtoPdb PubChem SID 53801065
PubChem CID 4485
RCSB PDB Ligand C5U
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Wikipedia Nifedipine

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Tocris
Nifedipine
Cat. No. 1075