Carvedilol - ≥98%(HPLC) , CAS No.72956-09-3

CAS: 72956-09-3 Cat. No.: C123267 分子式: C₂₄H₂₆N₂O₄ 分子量: 406.47 EC番号: 615-871-8

グレード＆純度 ≥98%(HPLC)

Synonyms

Spectrum3_001182 | Artist (TN) | HMS3655O14 | Kredex | carvedilol | HMS2089B09 | NSC-758694 | 1-(9H-carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol | C07AG02 | Carvedilolum | SCHEMBL13287211 | BM-14190 | BM-14-190 | CARVEDILOL [JAN] | DT

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Carvedilol is a non-selective beta blocker/alpha-1 blocker, used to treat congestive heart failure (CHF) and high blood pressure.
An α1- and β-adrenergic receptor antagonist.

仕様

同義語

Spectrum3_001182 | Artist (TN) | HMS3655O14 | Kredex | carvedilol | HMS2089B09 | NSC-758694 | 1-(9H-carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol | C07AG02 | Carvedilolum | SCHEMBL13287211 | BM-14190 | BM-14-190 | CARVEDILOL [JAN] | DT

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Potent β and α 1 adrenoceptor antagonist (K i values are 0.81, 0.96 and 2.2 nM for β 1 , β 2 and α 1 adrenoceptors, respectively). Shows antihypertensive, antioxidant, antiapoptotic, anti-inflammatory and antifibrotic properties.

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

INHIBITOR

注

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.

純度

≥98%(HPLC)

製品の性質

ALogP

4.2

名前と識別子

パブケム・シド

504750584

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504750584

カノニカル・スマイル

COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

IUPAC Name

1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

InChIKey

OGHNVEJMJSYVRP-UHFFFAOYSA-N

INCHI

1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

異性体SMILES

COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

WGKドイツ

3

RTECS

UA8670000

分子量

406.47

Reaxy-Rn

1514452

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1514452&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Indoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrroles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Indole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• External Descriptors: secondary alcohol - secondary amino compound - carbazoles

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）

DRD2 Tclin D(2) dopamine receptor (1 Activities)

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

RYR2 Tclin Ryanodine receptor 2 (0 Activities)

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SLC6A2 Tclin Sodium-dependent noradrenaline transporter (2 Activities)

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

SLC6A3 Tclin Sodium-dependent dopamine transporter (2 Activities)

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

SLC6A4 Tclin Sodium-dependent serotonin transporter (2 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (3 Activities)

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

ADRA2B Tclin Alpha-2B adrenergic receptor (2 Activities)

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ADRA2C Tclin Alpha-2C adrenergic receptor (2 Activities)

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ADRB3 Tclin Beta-3 adrenergic receptor (2 Activities)

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

ADRA2A Tclin Alpha-2A adrenergic receptor (1 Activities)

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

ADRB1 Tclin Beta-1 adrenergic receptor (2 Activities)

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ADRA1D Tclin Alpha-1D adrenergic receptor (2 Activities)

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

HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 Activities)

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HTR2B Tclin 5-hydroxytryptamine receptor 2B (2 Activities)

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

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

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (3 Activities)

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

KCNK10 Tclin Potassium channel subfamily K member 10 (1 Activities)

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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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

HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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GCGR Tclin Glucagon receptor (2563 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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関連ターゲット（非人間）

Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

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

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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

Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Ntsr1 Neurotensin receptor 1 (48 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Bdkrb1 Bradykinin B1 receptor (77 Activities)

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Abcb1b P-glycoprotein 1 (174 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Trypanosoma cruzi (99888 Activities)

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Bos taurus (956 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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Danio rerio (3092 Activities)

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Brain (1 Activities)

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Blood (6 Activities)

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Plasma (328 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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KCNK2 Potassium channel subfamily K member 2 (9 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Adra1b Adrenergic receptor alpha-1 (5652 Activities)

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Adra2c Adrenergic receptor alpha-2 (3313 Activities)

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Ido2 Indoleamine 2,3-dioxygenase 2 (105 Activities)

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Whole blood (71 Activities)

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Glra2 Glycine receptor (1745 Activities)

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SARS-CoV-2 (38078 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO (>25 mg/ml), ethanol (10 mg/ml), methanol (33.8 mg/ml), phosphate buffer (pH 4) (0.43 mg/ml) at 37 °C, water (partly miscible), chloroform, methylene chloride, and ethyl ether (slightly soluble). Insoluble in isopropanol.
• 融点（°C）: 115.0°C-119.0°C
• 分子量: 406.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 406.189 Da
• Monoisotopic Mass: 406.189 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 508.000
• 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