WNK463 - ≥99% , CAS No.2012607-27-9

CAS: 2012607-27-9 Cat. No.: W413983 분자식: C₂₁H₂₄F₃N₇O₂ 분자량: 463.46 PubChem CID: 121487936

등급 & 순도 ≥99%

Synonyms

N-tert-Butyl-1-(1-(5-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)piperidin-4-yl)-1H-imidazole-5-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

WNK463 WNK463 is a pan-WNK-kinase inhibitor. It potently inhibits the in vitro kinase activity of all four WNK family members (WNK1, WNK2, WNK3, and WNK4).

Targets

WNK-kinase

In vitro

WNK463 potently inhibited the in vitro kinase activity of all four WNK family members (WNK1, WNK2, WNK3, and WNK4). WNK463 also inhibited WNK1-catalyzed phosphorylation of the native WNK substrate, oxidative stress response 1 (OSR1) in a biochemical assay and in human embryonic kidney 293 (HEK293) cells that express exogenous OSR1 and that are activated by sorbitol-mediated osmotic stress.

In vivo

In rodent models of hypertension, WNK463 affects blood pressure and body fluid and electrolyte homeostasis. WNK463 is orally bioavailable in C57BL/6 mice (100%) and Sprague Dawley rats (74%), with a half-life of 3.6 and 2.1 h, respectively. In spontaneously hypertensive rats (SHRs), WNK463 administered orally (p.o.) at 1, 3, or 10 mg per kg body weight (mg/kg) p.o. achieved maximum plasma concentration (Cmax) values of 88, 441, and 1,170 nM, respectively. These exposures produced dose-dependent decreases in blood pressure and simultaneous increases in heart rate in conscious SHRs. Moreover, WNK463 produced significant and dose-dependent increases in urine output as well as urinary sodium and potassium excretion rates. Orally administered WNK463 also significantly decreasedblood pressure in these hypertensive mice. WNK463 elicited in vivo cardiovascular and renal effects through WNK kinase inhibition.

사양

동의어

N-tert-Butyl-1-(1-(5-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)piperidin-4-yl)-1H-imidazole-5-carboxamide

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

WNK463 is a pan-WNK-kinase inhibitor. It potently inhibits the in vitro kinase activity of all four WNK family members (WNK1, WNK2, WNK3, and WNK4).

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

제품 특성

ALogP

2.173

HBD 수

1

회전 가능한 결합

6

이름과 식별자

Pubchem Sid

504772954

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772954

정식 스마일

CC(C)(C)NC(=O)C1=CN=CN1C2CCN(CC2)C3=NC=C(C=C3)C4=NN=C(O4)C(F)(F)F

IUPAC Name

N-tert-butyl-3-[1-[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]piperidin-4-yl]imidazole-4-carboxamide

InChIKey

HWSHOMMVLGBIDN-UHFFFAOYSA-N

INCHI

1S/C21H24F3N7O2/c1-20(2,3)27-17(32)15-11-25-12-31(15)14-6-8-30(9-7-14)16-5-4-13(10-26-16)18-28-29-19(33-18)21(22,23)24/h4-5,10-12,14H,6-9H2,1-3H3,(H,27,32)

PubChem CID

121487936

분자량

463.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Dialkylarylamines Carbonylimidazoles Aminopyridines and derivatives Piperidines N-substituted imidazoles Imidolactams Heteroaromatic compounds 1,3,4-oxadiazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Dialkylarylamine - Imidazole-4-carbonyl group - Aminopyridine - Imidolactam - Pyridine - Piperidine - N-substituted imidazole - Heteroaromatic compound - Oxadiazole - Imidazole - Azole - 1,3,4-oxadiazole - Secondary carboxylic acid amide - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 92 mg/mL (198.5 mM); Ethanol: 92 mg/mL (198.5 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 92
• DMSO(mM) 최대 용해도: 198.506883
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 463.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 463.194 Da
• Monoisotopic Mass: 463.194 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 682.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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