Cinaciguat - Moligand™, ≥98% , Soluble guanylate cyclase activator, CAS No.329773-35-5, Soluble guanylate cyclase activator

CAS: 329773-35-5 Cat. No.: C125941 分子式: C₃₆H₃₉NO₅ 分子量: 565.70

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-14181 | Cinaciguat (BAY 58-2667) | Cinaciguat [INN:JAN] | 4-(((4-Carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoicacid | Cinaciguat (JAN/INN) | cinaciguatum | Z90 | D07577 | GEQBPMNDDHGGPJ-UHFFFAOYSA-N | NSC-98326 | 4-[[4-carboxybu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Cinaciguat is an activator of guanylate cyclase (sGC), and used for acute decompensated heart failure.

Specifications

同義語

HY-14181 | Cinaciguat (BAY 58-2667) | Cinaciguat [INN:JAN] | 4-(((4-Carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoicacid | Cinaciguat (JAN/INN) | cinaciguatum | Z90 | D07577 | GEQBPMNDDHGGPJ-UHFFFAOYSA-N | NSC-98326 | 4-[[4-carboxybu

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Cinaciguat (BAY 58-2667) is the first of a new class of soluble guanylate cyclase (sGC) activators in clinical development for acute decompensated heart failure. Cinaciguat has potent preload- and afterload-reducing effects, increasing ca

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。

等級

Moligand™

アクションタイプ

ACTIVATOR

作用メカニズム

Soluble guanylate cyclase activator

純度

≥98%

製品の性質

• ALogP: 4.9

名前と識別子

• パブケム・シド: 528763921
• カノニカル・スマイル: C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O
• IUPAC Name: 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• InChIKey: WPYWMXNXEZFMAK-UHFFFAOYSA-N
• INCHI: 1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
• 異性体SMILES: C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O
• 分子量: 565.70
• Reaxy-Rn: 9676935
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9676935&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzoic acids Phenethylamines Benzoyl derivatives Benzylamines Phenylmethylamines Phenol ethers Phenoxy compounds Aralkylamines Alkyl aryl ethers Amino acids Trialkylamines Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzoic acid or derivatives - Benzoic acid - Phenethylamine - Phenoxy compound - Benzoyl - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

関連ターゲット（人間）

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)

GUCY1A2 Tclin Guanylate cyclase soluble subunit alpha-2 (0 Activities)

Discover Target: GUCY1A2

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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

Homo sapiens (32628 Activities)

Explore this target

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

U2OS (164939 Activities)

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

GUCY1B1 Tclin Soluble guanylate cyclase alpha1/beta1 complex (109 Activities)

Discover Target: GUCY1B1

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

HEK-293T (167025 Activities)

Explore this target

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

関連ターゲット（非人間）

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO
• 分子量: 565.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 17
• Exact Mass: 565.283 Da
• Monoisotopic Mass: 565.283 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 767.000
• 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