Nelociguat - ≥99% , CAS No.625115-52-8

CAS: 625115-52-8 Cat. No.: N648699 분자식: C₁₉H₁₇FN₈O₂ 분자량: 408.39 PubChem CID: 11690019

GRADE & PURITY Moligand™, ≥99%

Synonyms

BENZTROPINE MESILATE [JAN] | Carbamic acid, (4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-, methyl ester | methyl (4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamat

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

Nelociguat (BAY60-4552) is a nitric oxide sensitive soluble guanylate cyclase stimulator.

In Vitro

Soluble guanylate cyclase (sGC) is a key enzyme in the nitric oxide (NO) signalling pathway. Riociguat is metabolized to BAY60-4552 not only via cytochrome P450 isoenzymes 3A4 (CYP3A4), CYP2C8, and CYP2J2, but also via CYP1A1, located in the liver and lungs.

In Vivo

GSK2181236A and BAY 60-4552 provide partial benefit against hypertension-induced end-organ damage. In spontaneously hypertensive stroke-prone rats, a low dose of BAY 60-4552 decreases urine output and improved survival. A high dose also reduces urine output, and in addition reduces microalbuminuria and attenuates the increase in mean arterial pressure. Both the 0.3 and 3 mg/kg/day doses of BAY 60-4552 improves survival of 46 and 69%. Seven weeks of treatment with BAY 60-4552 (0.3 and 3.0 mg/kg/day) dose-dependently decreases urine output to 79±11 and 56±10 mL/day . BAY 60-4552, and vardenafil provides synergistic beneficial effects and might therefore salvage patients who experience treatment failures with PDE5 inhibitors after radical prostatectomy.

Form:Solid

Specifications

동의어

BENZTROPINE MESILATE [JAN] | Carbamic acid, (4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-, methyl ester | methyl (4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamat

사양 및 순도

Moligand™, ≥99%

생화학 및 생리적 메커니즘

Nelociguat (BAY60-4552) is a nitric oxide sensitive soluble guanylate cyclase stimulator.

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ACTIVATOR

순수함

≥99%

이름과 식별자

• 정식 스마일: COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N
• IUPAC Name: methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
• InChIKey: FTQHGWIXJSSWOY-UHFFFAOYSA-N
• INCHI: 1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26)
• 이성체 SMILES: COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N
• 대체 CAS: 625115-52-8
• PubChem CID: 11690019
• MeSH 용어: BAY 60-4552;BAY-60-4552;BAY60-4552
• 분자량: 408.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyrazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyrazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyridines
• Alternative Parents: Fluorobenzenes Aminopyrimidines and derivatives Pyridines and derivatives Imidolactams Aryl fluorides Pyrazoles Heteroaromatic compounds Carbamate esters Azacyclic compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Carbamic acid ester - Pyrazole - Azacycle - Amine - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.
• 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

관련 대상(비인간)

Gucy1a1 Guanylate cyclase soluble subunit alpha-1 (85 Activities)

Discover Target: Gucy1a1

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : <1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble or slightly soluble)
• 분자량: 408.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 408.146 Da
• Monoisotopic Mass: 408.146 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 589.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 625115-52-8, the molecular formula is C19H17FN8O2, and the molecular weight is 408.39 g/mol. InChIKey FTQHGWIXJSSWOY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.