dexniguldipine   Click here for help

GtoPdb Ligand ID: 463

Synonyms: (R)-(-)-niguldipine | (R)-niguldipine
Compound class: Synthetic organic
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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
SMILES / InChI / InChIKey
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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-/m1/s1
InChI Key SVJMLYUFVDMUHP-MGBGTMOVSA-N
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 (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
International Nonproprietary Names Click here for help
INN number INN
6938 dexniguldipine
Synonyms Click here for help
(R)-(-)-niguldipine | (R)-niguldipine
Database Links Click here for help
BindingDB Ligand 50034682
CAS Registry No. 120054-86-6 (source: Scifinder)
ChEMBL Ligand CHEMBL2051956
DrugCentral Ligand 837
GtoPdb PubChem SID 135650907
PubChem CID 6918097
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