(-)-(R)-efonidipine   Click here for help

GtoPdb Ligand ID: 2519

PDB Ligand
Compound class: Synthetic organic
Comment: One of the two enantiomers found in the INN-assigned racemic compound efonidipine.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 130.05
Molecular weight 631.24
XLogP 6.73
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C(C(=O)OCCN(c2ccccc2)Cc2ccccc2)C(C(=C(N1)C)P1(=O)OCC(CO1)(C)C)c1cccc(c1)[N+](=O)[O-]
Isomeric SMILES CC1=C(C(=O)OCCN(c2ccccc2)Cc2ccccc2)[C@H](C(=C(N1)C)P1(=O)OCC(CO1)(C)C)c1cccc(c1)[N+](=O)[O-]
InChI InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3/t31-/m1/s1
InChI Key NSVFSAJIGAJDMR-WJOKGBTCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(phenyl-(phenylmethyl)amino)ethyl (4R)-5-(5,5-dimethyl-2-oxo-1,3-dioxa-2$l^{5}-phosphacyclohex-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
International Nonproprietary Names Click here for help
INN number INN
6852 efonidipine
Database Links Click here for help
CAS Registry No. 128194-13-8 (source: Scifinder)
GtoPdb PubChem SID 135650419
PubChem CID 9830707
RCSB PDB Ligand C9X
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