benidipine - Moligand™ , Channel blocker of Ca v1.2, CAS No.105979-17-7, Channel blocker of Ca v1.2

CAS: 105979-17-7 Cat. No.: B607987 Fórmula: C₂₈H₃₁N₃O₆•HCl Peso molecular: 505.563646 Número CE: 857-680-4 PubChem CID: 656668

GRADE & PURITY Moligand™

Synonyms

(+/-)-2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID-3-(1-BENZYL-3-PIPERIDYL) ESTER-5-METHYL ESTER | AB01209735-01 | Benidipino | Benidipine [INN] | NCGC00185768-03 | Benidipine | NCGC00185768-01 | MRF-0000234 | 5-O-[(3R)-1-benzy

Storage

Room temperature

Specifications

Sinónimos

(+/-)-2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID-3-(1-BENZYL-3-PIPERIDYL) ESTER-5-METHYL ESTER | AB01209735-01 | Benidipino | Benidipine [INN] | NCGC00185768-03 | Benidipine | NCGC00185768-01 | MRF-0000234 | 5-O-[(3R)-1-benzy

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

CHANNEL BLOCKER

Mecanismo de ação

Channel blocker of Ca v1.2

Nomes e identificadores

• Sorrisos canónicos: CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
• IUPAC Name: 5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: QZVNQOLPLYWLHQ-ZEQKJWHPSA-N
• INCHI: 1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1
• SMILES isoméricas: CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
• PubChem CID: 656668
• Peso molecular: 505.563646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Phenylmethylamines Benzylamines Nitroaromatic compounds Aralkylamines Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylamines Organic oxoazanium compounds Enamines Organopnictogen compounds Organic zwitterions Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Nitrobenzene - Dihydropyridinecarboxylic acid derivative - Phenylmethylamine - Nitroaromatic compound - Benzylamine - Dihydropyridine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Hydropyridine - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Vinylogous amide - Carboxylic acid ester - Amino acid or derivatives - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Organic 1,3-dipolar compound - Enamine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Amine - Organic zwitterion - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

CACNA1C Tclin Voltage-dependent L-type calcium channel subunit alpha-1C (1 Activities)

Discover Target: CACNA1C

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propriedades químicas e físicas

• Peso molecular: 505.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 505.221 Da
• Monoisotopic Mass: 505.221 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 933.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referências

1. Lu Jingyi, Sun Miao, Zhang Jingyu, Yang Xiaofu, Dong Minyi, He Huihui, Liu An, Yu Mengfei, Wang Baixiang, Wang Huiming.  (2023)  Benidipine-loaded nanoflower-like magnesium silicate improves bone regeneration.  Bio-Design and Manufacturing,      [PMID:] [10.1007/s42242-023-00240-8]

2. Yunong Li, Jingbo Yang, Yan Zhang, Qingkang Meng, Andreas Bender, Xiujie Chen.  (2021)  Computational drug repositioning for ischemic stroke: neuroprotective drug discovery.  Future Medicinal Chemistry,  13  (15):   [PMID:34137272] [10.4155/fmc-2021-0022]

Perguntas frequentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105979-17-7, the molecular formula is C28H31N3O6?HCl, and the molecular weight is 505.563646 g/mol. InChIKey QZVNQOLPLYWLHQ-ZEQKJWHPSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.