S(+)-niguldipine   Click here for help

GtoPdb Ligand ID: 487

Synonyms: (+)-niguldipine
Compound class: Synthetic organic
Comment: The following stereoisomers and enantiomers of niguldipine exist: R(-)-niguldipine (dexniguldipine, INN), and S(+)-niguldipine.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 111.01
Molecular weight 609.28
XLogP 7.67
No. Lipinski's rules broken 2
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Canonical SMILES COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C
Isomeric SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C
InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
O3-[3-[4,4-di(phenyl)piperidin-1-yl]propyl] O5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
International Nonproprietary Names Click here for help
INN number INN
6106 niguldipine
Synonyms Click here for help
Database Links Click here for help
BindingDB Ligand 50034683
CAS Registry No. 113165-32-5 (source: Scifinder)
ChEMBL Ligand CHEMBL405355
GtoPdb PubChem SID 135650717
PubChem CID 60602
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UniChem Compound Search for chemical match using the InChIKey SVJMLYUFVDMUHP-XIFFEERXSA-N
UniChem Connectivity Search for chemical match using the InChIKey SVJMLYUFVDMUHP-XIFFEERXSA-N