Efonidipine - Moligand™, 10mM in DMSO , Channel blocker of Ca v3.2, CAS No.111011-63-3, Channel blocker of Ca v3.2

CAS: 111011-63-3 Cat. No.: E420611 Fórmula: C₃₄H₃₈N₃O₇P Peso molecular: 631.66

GRAU & PUREZA Moligand™, 10mM in DMSO

Synonyms

(+/-)-EFONIDIPINE | 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate | NCGC00182046-01 | 1-tert-butoxycarbonyl-piperidine-4-carboxaldehyde | DB09235 | 2-[

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

Efonidipine Efonidipine (NZ-105) is an L- and T-type calcium channel blocker leading to vasodilation and decreased automaticity of the heart. It also suppresses aldosterone secretion from the adrenal.

Targets

T-type calcium channel

In vitro

Although efonidipine is not a specific T-type calcium channe (TTCC) blocker as it could also block L-type calcium channe (LTCC), its efficacy in blocking TTCC is much greater than that of LTCC. Efonidipine exerts an inhibitory effect on aldosterone synthesis and secretion in a human adrenocortical cell line (H295R), an effect that is mediated, at least in part, by suppression of 11-β-hydroxylase and aldosterone synthase expression. Efonidipine also suppresses both Ang II- and K+-induced aldosterone secretion, but it blocks the latter at much lower concentrations than the former.

In vivo

Efonidipine could provide broader beneficial effects including the heart, liver, and plasma, and antioxidant in iron-overload condition in both WT(muβ^+⁄+) and HT(muβ^{th-3 ⁄+},) mice.

Cell Research(from reference)

Cell lines：The NCI-H295R human adrenocortical cell line (H295) 

Concentrations：0.3 μM and 3 μM 

Incubation Time：24 h 

Especificações

Sinónimos

(+/-)-EFONIDIPINE | 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate | NCGC00182046-01 | 1-tert-butoxycarbonyl-piperidine-4-carboxaldehyde | DB09235 | 2-[

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Efonidipine (NZ-105) is an L- and T-type calcium channel blocker leading to vasodilation and decreased automaticity of the heart. It also suppresses aldosterone secretion from the adrenal.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

CHANNEL BLOCKER

Mecanismo de ação

Channel blocker of Ca v3.2

Propriedades do produto

ALogP

4.956

hba_count

4

Contagem HBD

1

Ligação rotativa

11

Nomes e identificadores

Pubchem Sid

528769932

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528769932

Sorrisos canónicos

CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5

IUPAC Name

2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

InChIKey

NSVFSAJIGAJDMR-UHFFFAOYSA-N

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

SMILES isoméricas

CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5

Peso molecular

631.66

Reaxy-Rn

5903282

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5903282&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Aniline and substituted anilines Benzylamines Dialkylarylamines Nitroaromatic compounds Phosphonic acid diesters Aralkylamines Phosphonic acid esters Vinylogous amides Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Dialkylamines Organic oxoazanium compounds Enamines Monocarboxylic acids and derivatives Organic zwitterions Organophosphorus compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylbenzamine - Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Benzylamine - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Dihydropyridine - Phosphonic acid diester - Aralkylamine - Hydropyridine - Phosphonic acid ester - Organophosphonic acid derivative - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - C-nitro compound - Carboxylic acid ester - Amino acid or derivatives - Tertiary amine - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Secondary aliphatic amine - Oxacycle - Organic oxoazanium - Enamine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic zwitterion - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organophosphorus compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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)

CACNA1H Tclin Voltage-dependent T-type calcium channel subunit alpha-1H (0 Activities)

Discover Target: CACNA1H

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 158.3130165
• Peso molecular: 631.700 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 631.245 Da
• Monoisotopic Mass: 631.245 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1170.000
• 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