Barnidipine - ≥98% , CAS No.104713-75-9

CAS: 104713-75-9 Cat. No.: B412594 分子式: C₂₇H₂₉N₃O₆ 分子量: 491.55

GRADE & PURITY ≥98%

Synonyms

Barnidipino [INN-Spanish] | YM-09730-5(Free base) | BCP07244 | 104713-75-9 (free base) | HY-107322A | CHEBI:135793 | S0870 | NCGC00095921-01 | BARNIDIPINE [MI] | DB09227 | Q925327 | Libradin | AKOS025311247 | (+)-(3'S,4S)-1-Benzyl-3-pyrrolidinyl methyl 1,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Barnidipine Barnidipine (Libradin, Mepirodipine, Vasexten, YM-09730-5, Cyress, Hypoca, Oldeca) is an antihypertensive drug that belongs to the dihydropyridine (DHP) group of calcium antagonist (CaA) with Ki of 0.21 nM for [ 3 H]nitrendipine binding sites.

Targets

[³H]nitrendipine (Cell-free assay) 0.21 nM(Ki)

Specifications

同義語

Barnidipino [INN-Spanish] | YM-09730-5(Free base) | BCP07244 | 104713-75-9 (free base) | HY-107322A | CHEBI:135793 | S0870 | NCGC00095921-01 | BARNIDIPINE [MI] | DB09227 | Q925327 | Libradin | AKOS025311247 | (+)-(3'S,4S)-1-Benzyl-3-pyrrolidinyl methyl 1,

仕様と純度

≥98%

生化学的・生理学的メカニズム

Barnidipine (Libradin, Mepirodipine, Vasexten, YM-09730-5, Cyress, Hypoca, Oldeca) is an antihypertensive drug that belongs to the dihydropyridine (DHP) group of calcium antagonist (CaA) with Ki of 0.21 nM for [³H]nitrendipine binding sites.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

ANTAGONIST

純度

≥98%

名前と識別子

• パブケム・シド: 504758810
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504758810
• カノニカル・スマイル: CC1=C(C(C(=C(N1)C)C(=O)OC2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
• IUPAC Name: 5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: VXMOONUMYLCFJD-DHLKQENFSA-N
• INCHI: 1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1
• 異性体SMILES: CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@H]2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
• 分子量: 491.55
• Reaxy-Rn: 466515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=466515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Hydropyridines
        • Level5 Dihydropyridines
          • Level6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Nitrobenzenes Phenylmethylamines Benzylamines Nitroaromatic compounds Aralkylamines Dicarboxylic acids and derivatives N-alkylpyrrolidines Vinylogous amides Enoate esters Methyl esters Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylamines Organic oxoazanium compounds Enamines Organopnictogen compounds Organic zwitterions Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Vinylogous amide - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Allyl-type 1,3-dipolar organic compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
• 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

関連ターゲット（人間）

CACNA1C Tclin Voltage-dependent L-type calcium channel subunit alpha-1C (2 Activities)

Discover Target: CACNA1C

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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 98 mg/mL (199.37 mM); Water: Insoluble; Ethanol: Insoluble
• 分子量: 491.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 491.206 Da
• Monoisotopic Mass: 491.206 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 917.000
• 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