runcaciguat - Moligand™, ≥98% , Soluble guanylate cyclase activator, CAS No.1402936-61-1, Soluble guanylate cyclase activator

CAS: 1402936-61-1 Cat. No.: R613333 Summenformel: C₂₃H₂₂Cl₂F₃NO₃ Molekulargewicht: 488.33 EG-Nummer: 815-430-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

Benzenepropanoic acid, 4-chloro-3-(((2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methyl-1-oxobutyl)amino)-beta-cyclopropyl-, (betaS)- | SCHEMBL20075857 | 1402936-61-1 | UNII-5EZ01YDT5S | AC-37098 | GTPL12359 | Runcaciguat [INN]

Storage

Protected from light,Room temperature

Shipped In

Normal

Übersicht

Runcaciguat is an orally active stimulator of soluble guanylate cyclase, and is used in the research of cardiovascular and renal diseases combined with selective partial adenosine A1 receptor agonists.

Specifications

Synonyme

Benzenepropanoic acid, 4-chloro-3-(((2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methyl-1-oxobutyl)amino)-beta-cyclopropyl-, (betaS)- | SCHEMBL20075857 | 1402936-61-1 | UNII-5EZ01YDT5S | AC-37098 | GTPL12359 | Runcaciguat [INN]

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Protected from light,Room temperature

Verschickt in

Normal

Note

Moligand™

Aktionsart

ACTIVATOR

Mechanismus der Wirkung

Soluble guanylate cyclase activator

Reinheit

≥98%

Produkteigenschaften

• ALogP: 6.6

Namen und Kennungen

• Pubchem Sid: 528768739
• Kanonisches Lächeln: CC(C(C1=CC=C(C=C1)Cl)C(=O)NC2=C(C=CC(=C2)C(CC(=O)O)C3CC3)Cl)C(F)(F)F
• IUPAC Name: (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
• InChIKey: NCRMKIWHFXSBGZ-CNBXIYLPSA-N
• INCHI: 1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1
• Isomere SMILES: C[C@H]([C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=C(C=CC(=C2)[C@@H](CC(=O)O)C3CC3)Cl)C(F)(F)F
• Alternative CAS-Nummer: 1402936-61-1
• MeSH-Eintrag: BAY 1101042;runcaciguat
• Molekulargewicht: 488.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Phenylacetamides Phenylpropanes Carbocyclic fatty acids Anilides N-arylamides Chlorobenzenes Fatty amides Aryl chlorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Phenylacetamide - Anilide - Phenylpropane - Carbocyclic fatty acid - N-arylamide - Halobenzene - Chlorobenzene - Fatty acyl - Benzenoid - Fatty amide - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Zugehörige Ziele (menschlich)

GUCY1A1 Tclin Guanylate cyclase soluble subunit alpha-1 (0 Activities)

Discover Target: GUCY1A1

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

GUCY1B1 Tclin Guanylate cyclase soluble subunit beta-1 (0 Activities)

Discover Target: GUCY1B1

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

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

Heart (171 Activities)

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Aorta (2975 Activities)

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

Discover Target: Gucy1a1

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Coronary artery (1 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Molekulargewicht: 488.300 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 487.093 Da
• Monoisotopic Mass: 487.093 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 665.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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