Aliskiren Hemifumarate - ≥98% , Renin inhibitor, CAS No.173334-58-2, Renin inhibitor

CAS: 173334-58-2 Cat. No.: A129231 Summenformel: C₃₀H₅₃N₃O₆·1/2C₄H₄O₄ Molekulargewicht: 609.83 EG-Nummer: 630-415-8 PubChem CID: 6918427

GRADE & PURITY ≥98%

Synonyms

CHEBI:141362 | SCHEMBL187762 | ALISKIREN HEMIFUMARATE [MI] | AMTURNIDE COMPONENT ALISKIREN HEMIFUMARATE | Aliskiren fumarate (JAN/USAN) | NSC-759185 | RASITRIO COMPONENT ALISKIREN HEMIFUMARATE | CCG-270658 | STL557239 | AKOS015896419 | UNII-C8A0P8G029 | (

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Aliskiren hemifumarate is a direct renin inhibitor with IC50 of 1.5 nM.

Specifications

Synonyme

CHEBI:141362 | SCHEMBL187762 | ALISKIREN HEMIFUMARATE [MI] | AMTURNIDE COMPONENT ALISKIREN HEMIFUMARATE | Aliskiren fumarate (JAN/USAN) | NSC-759185 | RASITRIO COMPONENT ALISKIREN HEMIFUMARATE | CCG-270658 | STL557239 | AKOS015896419 | UNII-C8A0P8G029 | (

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Potent renin inhibitor (IC50= 0.6 and 80 nM for human and rat respectively). Exhibits selectivity for renin over a range of other aspartic proteinases (>5000 nM). Lowers blood pressure in a hypertensive rodent model. Orally active.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Renin inhibitor

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488195878

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195878

Kanonisches Lächeln

CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=CC(=O)O)C(=O)O

IUPAC Name

(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;(E)-but-2-enedioic acid

InChIKey

KLRSDBSKUSSCGU-KRQUFFFQSA-N

INCHI

1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1

Isomere SMILES

CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=C/C(=O)O)\C(=O)O

PubChem CID

6918427

Molekulargewicht

609.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Delta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Beta amino acids and derivatives Phenylbutylamines Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Aralkylamines N-acyl amines Dicarboxylic acids and derivatives Unsaturated fatty acids 1,2-aminoalcohols Secondary carboxylic acid amides Primary carboxylic acid amides Secondary alcohols Dialkyl ethers Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Delta amino acid or derivatives - Phenylbutylamine - Beta amino acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aralkylamine - Fatty acid - Benzenoid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Monocyclic benzene moiety - 1,2-aminoalcohol - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Ether - Dialkyl ether - Carboxylic acid - Amine - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• External Descriptors: fumarate salt

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)

REN Tclin Renin (2 Activities)

Discover Target: REN

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

REN Tclin Renin (5251 Activities)

Discover Target: REN

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

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

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

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

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

Zugehörige Ziele (nicht menschlich)

Canis familiaris (36305 Activities)

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

Rattus norvegicus (775804 Activities)

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

Cynomolgus monkey (4946 Activities)

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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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:water, Max Conc. mg/mL: 60.98, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 60.98, Max Conc. mM: 100
• Empfindlichkeit: Heat, light sensitive
• Molekulargewicht: 1219.600 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 40
• Exact Mass: 1218.8 Da
• Monoisotopic Mass: 1218.8 Da
• Topological Polar Surface Area: 367.000 Ų
• Heavy Atom Count: 86
• Formal Charge: 0
• Complexity: 836.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3