Molecular Details

DICL_CP_0419811 - 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0419811

PubChem CID

4474

Molecular Formula

C₂₆H₂₉N₃O₆

Molecular Weight

479.533 g/mol

Synonyms/Alias

[nicardipine; 55985-32-5; Nicardipinum; Nicardipino; Perpidine; Nicardipinum [INN-Latin]; Nicardipino [INN-Spanish]; Nicardipine (stn); (+/-)-Nicardipine; CHEBI:7550; EINECS 259-932-3; Cardene; Nicard...[nicardipine; 55985-32-5; Nicardipinum; Nicardipino; Perpidine; Nicardipinum [INN-Latin]; Nicardipino [INN-Spanish]; Nicardipine (stn); (+/-)-Nicardipine; CHEBI:7550; EINECS 259-932-3; Cardene; Nicardipine (INN); BRN 0504321; DTXSID6023363; UNII-CZ5312222S; YC-93 (free base); Cardene (TN); CZ5312222S; DTXCID903363; 3;5-Pyridinedicarboxylic acid; 1;4-dihydro-2;6-dimethyl-4-(3-nitrophenyl)-; 2-(benzylmethylamino)ethyl methyl ester; 3-(2-(benzyl(methyl)amino)ethyl) 5-methyl 2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; 2-(Benzylmethylamino)ethyl methyl 1;4-dihydro-2;6-dimethyl-4-(m-nitrophenyl)pyridine-3;5-dicarboxylate; 3;5-Pyridinedicarboxylic acid; 1;4-dihydro-2;6-dimethyl-4-(3-nitrophenyl)-; methyl 2-(methyl(phenylmethyl)amino)ethyl ester; NCGC00015747-03; NICARDIPINE [INN]; Nicardipinum (INN-Latin); Nicardipino (INN-Spanish); Nicardipine [INN:BAN]; 3;5-Pyridinedicarboxylic acid; 1;4-dihydro-2;6-dimethyl-4-(3-nitrophenyl)-; methyl 2-[methyl(phenylmethyl)amino]ethyl ester; Methyl 2-(benzyl-methyl-amino)ethyl2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; 3;5-PYRIDINEDICARBOXYLIC ACID; 1;4-DIHYDRO-2;6-DIMETHYL-4-(3-NITROPHENYL)-; 3-METHYL 5-(2-(METHYL(PHENYLMETHYL)AMINO)ETHYL) ESTER; 3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; CAS-55985-32-5; nicardipina; nicardipineum; rac-nicardipine; racemic nicardipine; (RS)-nicardipine; (+-)-nicardipine; (R;S)-nicardipine; YC-93 free base; Spectrum_001372; NICARDIPINE [MI]; Prestwick0_000383; Prestwick1_000383; Prestwick2_000383; Prestwick3_000383; Spectrum2_001415; Spectrum3_001452; Spectrum4_000422; Spectrum5_001320; NICARDIPINE [VANDF]; CHEMBL1484; CBiol_001802; Lopac0_000809; Oprea1_436998; SCHEMBL34277; BSPBio_000565; BSPBio_001389; BSPBio_002943; KBioGR_000109; KBioGR_000744; KBioSS_000109; KBioSS_001852; NICARDIPINE [WHO-DD]; BIDD:GT0621; DivK1c_000540; SPBio_001490; SPBio_002486; BPBio1_000623; GTPL2559; CHEMBL3302409; KBio1_000540; KBio2_000109; KBio2_001852; KBio2_002677; KBio2_004420; KBio2_005245; KBio2_006988; KBio3_000217; KBio3_000218; KBio3_002443; C08CA04; CHEBI:180905; NINDS_000540; Bio1_000088; Bio1_000577; Bio1_001066; Bio2_000109; Bio2_000589; HMS1791F11; HMS1989F11; HMS2089C09; HMS3886G17; BCP21397; EX-A4680; Tox21_110211; BDBM50101815; s5255; AKOS001637090; AKOS040744847; Tox21_110211_1; CCG-204893; CS-3685; DB00622; SDCCGSBI-0050786.P004; IDI1_000540; IDI1_033859; NCGC00015747-02; NCGC00015747-04; NCGC00015747-05; NCGC00015747-06; NCGC00015747-07; NCGC00015747-09; NCGC00015747-11; NCGC00015747-18; NCGC00162262-01; NCGC00162262-02; NCGC00162262-03; NCGC00162262-04; 1ST10213; AC-19947; AC-36578; AS-56335; BN166182; HY-12515; methyl 2-[methyl(phenylmethyl)amino]ethyl 2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; PD033077; PD156023; SBI-0050786.P003; DB-052833; AB00514658; NS00002168; C07264; D08270; EN300-708781; AB00053604-03; AB00053604_04; AB00053604_05; A924111; L000715; Q729213; BRD-A26711594-001-02-7; BRD-A26711594-003-05-6; BRD-A26711594-003-06-4; 1;4-Dihydro-2;6-dimethyl-4-(3-nitrophenyl)-3;5-pyridinedicarboxylic acid methyl 2-[methy(phenyl-methyl)amino]ethyl ester; 106664-28-2; 2;6-dimethyl-3-methoxycarbonyl-4-(3-nitrophenyl)-5-[ 2-(N-benzyl-N-methylamino)ethoxycarbonyl]-1;4-dihydropyridine; 2-(benzyl(methyl)amino)ethyl methyl (4RS)-2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; 2-(Benzylmethylamino) ethyl methyl 1;4-dihydro-2;6-dimethyl-4-(m-nitrophenyl)-3;5-pyridinedicarboxylate; 2-(BENZYLMETHYLAMINO)ETHYL METHYL 1;4-DIHYDRO-2;6-DIMETHYL-4-(M-NITROPHENYL)-3;5-PYRIDINEDICARBOXYLATE; 2-(N-benzyl-N-methylamino)ethyl methyl 2;6-dimethyl-4(m-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; 2-[benzyl(methyl)amino]ethyl methyl 2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; 3-(2-[Benzyl(methyl)amino]ethyl) 5-methyl 2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydro-3;5-pyridinedicarboxylate #; 5-O-[2-[Benzyl(methyl)amino]ethyl] 3-O-methyl-2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate; O5-methyl O3-[2-(methyl-(phenylmethyl)amino)ethyl] 2;6-dimethyl-4-(3-nitrophenyl)-1;4-dihydropyridine-3;5-dicarboxylate]

InChI Key

ZBBHBTPTTSWHBA-UHFFFAOYSA-N

InChI

InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13...

IUPAC Name

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

CAS Number

55985-32-5

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

64 66 0 0 0 0 0 0 0 0999 V2000
-5.3992 2.0763 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 1.4916 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 1.244...

Download SDF File (5441 bytes)

Experimental Data

Activity Data

Target Ion Channel

Voltage-gated potassium channel subfamily D member 2

Uniprot Accession Number

Q9NZV8

Function

Blocker

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 620 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.2

Holding Potential

−80 mV mV

Temperature

23 ± 1 °C

Test Method

Patch-clamping

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1038/sj.bjp.0705281

URL

N/A (Not available)

PMID

12788813

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.6778

Complexity

130.1241

TPSA (Å²)

111.01

H-Bond Donors

H-Bond Acceptors

Ring Count

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