Nitrendipine - Moligand™, ≥95% , Gating inhibitor of Ca v1.1;Gating inhibitor of Ca v1.2;Gating inhibitor of Ca v1.3;Gating inhibitor of Ca v1.4;Channel blocker of K Ca3.1, CAS No.39562-70-4, Gating inhibitor of Ca v1.1;Gating inhibitor of Ca v1.2;Gating inhibitor of Ca v1.3;Gating inhibitor of Ca v1.4;Channel blocker of K Ca3.1

CAS: 39562-70-4 Cat. No.: N123276 분자식: C₁₈H₂₀N₂O₆ 분자량: 360.36 EC 번호: 254-513-1

등급 & 순도 Moligand™, ≥95%

Synonyms

HMS3675I14 | KBio1_001782 | MLS001148149 | 9B627AW319 | BSPBio_000792 | Nitrendipine [USAN:INN:BAN:JAN] | Spectrum2_001565 | MLS002154060 | NITRENDIPINE [USAN] | ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | 3,5-Pyrid

Storage

Room temperature,Argon charged

Shipped In

Normal

개요

Ca2+ channel blocker;anti-hypertensive.

사양

동의어

HMS3675I14 | KBio1_001782 | MLS001148149 | 9B627AW319 | BSPBio_000792 | Nitrendipine [USAN:INN:BAN:JAN] | Spectrum2_001565 | MLS002154060 | NITRENDIPINE [USAN] | ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | 3,5-Pyrid

사양 및 순도

Moligand™, ≥95%

생화학 및 생리적 메커니즘

Ca2+ channel blocker; anti-hypertensive.

보관 조건

Room temperature,Argon charged

배송

Normal

등급

Moligand™

작업 유형

CHANNEL BLOCKER, GATING INHIBITOR

작동 메커니즘

Gating inhibitor of Ca v1.1;Gating inhibitor of Ca v1.2;Gating inhibitor of Ca v1.3;Gating inhibitor of Ca v1.4;Channel blocker of K Ca3.1

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

≥95%

이름과 식별자

Pubchem Sid

504750777

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750777

정식 스마일

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C

IUPAC Name

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

InChIKey

PVHUJELLJLJGLN-UHFFFAOYSA-N

INCHI

1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3

이성체 SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C

WGK 독일

1

RTECS

US5653000

분자량

360.36

Reaxy-Rn

498823

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=498823&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: Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Methyl esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Enamines Dialkylamines Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Amino acid or derivatives - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Enamine - Organic oxoazanium - Secondary amine - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - 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: C-nitro compound - ethyl ester - diester - 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)

CYP2C19 Tchem Cytochrome P450 2C19 (0 Activities)

Discover Target: CYP2C19

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

CYP2C9 Tchem Cytochrome P450 2C9 (0 Activities)

Discover Target: CYP2C9

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

CACNA1C Tclin Voltage-dependent L-type calcium channel subunit alpha-1C (0 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)

CACNA1F Tchem Voltage-dependent L-type calcium channel subunit alpha-1F (1 Activities)

Discover Target: CACNA1F

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

CACNA1S Tclin Voltage-dependent L-type calcium channel subunit alpha-1S (1 Activities)

Discover Target: CACNA1S

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

KCNN4 Tchem Intermediate conductance calcium-activated potassium channel protein 4 (2 Activities)

Discover Target: KCNN4

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (0 Activities)

Discover Target: KCNH2

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

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

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

GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)

Discover Target: GPR55

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

Discover Target: RAPGEF4

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

관련 대상(비인간)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO: soluble17.5 mg/mL H2O: insoluble methanol: soluble15 mg/mL
• 감도: light & air sensitive
• 녹는점(°C): 159 °C
• 분자량: 360.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 360.132 Da
• Monoisotopic Mass: 360.132 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 661.000
• 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