Revefenacin - Moligand™, ≥98% , Muscarinic acetylcholine receptor M3 antagonist, CAS No.864750-70-9, Muscarinic acetylcholine receptor M3 antagonist

CAS: 864750-70-9 Cat. No.: R413254 Summenformel: C₃₅H₄₃N₅O₄ Molekulargewicht: 597.75 EG-Nummer: 861-718-5 PubChem CID: 11753673

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-(2-(3-((4-carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate | 1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate | AMY16789 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

Revefenacin (TD-4208, GSK-1160724) is a potent, lung-selective, long-actingmuscarinic antagonistthat may be for the treatment of respiratory disease.

Targets

mAChR

In vitro

Revefenacin is a high affinity competitive antagonist at human recombinant mAChRs with kinetic functional selectivity for M3 over M2 mAChRs and a potent, slowly reversible antagonist in rat, guinea pig, and human airway tissues expressing native mAChRs.

Specifications

Synonyme

1-(2-(3-((4-carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate | 1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate | AMY16789 |

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Revefenacin (TD-4208, GSK-1160724) is a potent, lung-selective, long-acting muscarinic antagonist that may be for the treatment of respiratory disease.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Muscarinic acetylcholine receptor M3 antagonist

Reinheit

≥98%

Produkteigenschaften

• ALogP: 3.833
• hba_count: 4
• HBD-Zahl: 2
• Rotationsfähige Bindung: 11

Namen und Kennungen

• Pubchem Sid: 504766706
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766706
• Kanonisches Lächeln: CN(CCN1CCC(CC1)OC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCC(CC5)C(=O)N
• IUPAC Name: [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• InChIKey: FYDWDCIFZSGNBU-UHFFFAOYSA-N
• INCHI: 1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)
• Isomere SMILES: CN(CCN1CCC(CC1)OC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCC(CC5)C(=O)N
• PubChem CID: 11753673
• Molekulargewicht: 597.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Biphenyls and derivatives Phenylcarbamic acid esters Benzamides Piperidinecarboxamides Benzoyl derivatives Benzylamines Phenylmethylamines Aralkylamines Carbamate esters Tertiary carboxylic acid amides Primary carboxylic acid amides Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Biphenyl - Phenylcarbamic acid ester - Benzamide - Benzoic acid or derivatives - Piperidinecarboxamide - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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)

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (1 Activities)

Discover Target: CHRM5

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (1 Activities)

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (1 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (1 Activities)

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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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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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

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CSNK1D Tchem Casein kinase I delta (4546 Activities)

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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

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

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U2OS (164939 Activities)

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HepG2 (196354 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

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FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

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

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BRPF1 Tchem Peregrin (2217 Activities)

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HEK-293T (167025 Activities)

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Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

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Cavia porcellus (23802 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

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SARS-CoV-2 (38078 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 100 mg/mL (167.29 mM); Ethanol: 100 mg/mL (167.29 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 100
• DMSO (mM) Maximale Löslichkeit: 167.294019238812
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 597.700 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 597.332 Da
• Monoisotopic Mass: 597.332 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 918.000
• 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