Amlodipine - Moligand™, ≥98% , Gating inhibitor of Ca v1.2;Gating inhibitor of Ca v1.3;Allosteric modulator of P2X4, CAS No.88150-42-9, Gating inhibitor of Ca v1.2;Gating inhibitor of Ca v1.3;Allosteric modulator of P2X4

CAS: 88150-42-9 Cat. No.: A123260 분자식: C₂₀H₂₅ClN₂O₅ 분자량: 408.88 EC 번호: 618-119-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

88150-42-9 (free base) | 3-Ethyl-5-methyl (+-)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate | AMLODIPINE (MART.) | BDBM50088383 | NCGC00165957-02 | Norvasc (TN) | 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-3-e

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

A dihydropyridine calcium channel blocker; activity resides mainly in the (-)-isomer.

Specifications

동의어

88150-42-9 (free base) | 3-Ethyl-5-methyl (+-)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate | AMLODIPINE (MART.) | BDBM50088383 | NCGC00165957-02 | Norvasc (TN) | 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-3-e

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Potent, long-acting L-type calcium channel blocker (IC 50 =1.9 nM). Also stimulates nitric oxide synthase (NOS), lowers blood pressure and has antioxidant properties.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR, GATING INHIBITOR

작동 메커니즘

Gating inhibitor of Ca v1.2;Gating inhibitor of Ca v1.3;Allosteric modulator of P2X4

참고

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

순수함

≥98%

이름과 식별자

Pubchem Sid

488179669

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179669

정식 스마일

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN

IUPAC Name

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

InChIKey

HTIQEAQVCYTUBX-UHFFFAOYSA-N

INCHI

1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

이성체 SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN

분자량

408.88

Reaxy-Rn

3570229

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3570229&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Chlorobenzenes Aryl chlorides Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Amino acids and derivatives Azacyclic compounds Dialkyl ethers Dialkylamines Enamines Organochlorides Organic oxides Organopnictogen compounds Monoalkylamines Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Azacycle - Enamine - Ether - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Amine - Primary amine - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Primary aliphatic amine - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: 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: ethyl ester - primary amino compound - methyl ester - monochlorobenzenes - dihydropyridine

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

관련 대상(인간)

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)

CACNA1D Tclin Voltage-dependent L-type calcium channel subunit alpha-1D (1 Activities)

Discover Target: CACNA1D

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

KCNK2 Tclin Potassium channel subfamily K member 2 (1 Activities)

Discover Target: KCNK2

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

P2RX4 Tchem P2X purinoceptor 4 (0 Activities)

Discover Target: P2RX4

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

화학 및 물리적 특성

• 용해성: Soluble in dimethyl sulfoxide, ethanol, water, dimethyl formamide, acetone, chloroform, ethyl acetate and methanol.Water solubility:75.3 mg/L
• 녹는점(°C): 178-179 ºC
• 분자량: 408.900 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 408.145 Da
• Monoisotopic Mass: 408.145 Da
• Topological Polar Surface Area: 99.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 647.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1