ELN-441958 - Moligand™,≥99% , CAS No.913064-47-8

CAS: 913064-47-8 Cat. No.: E647947 분자식: C₂₉H₂₉ClN₄O₂ 분자량: 501.02

GRADE & PURITY Moligand™, ≥99%

Synonyms

ARYQHSWJGHCGJS-UHFFFAOYSA-N | SB12691 | Q27278818 | ELN 441958 | SCHEMBL1712902 | BCP23812 | 7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one | 7-chloro-2-(3-(9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecane-3-car

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

ELN-441958 is a potent, neutral, competitive and selective bradykinin B1 receptor antagonist with a Ki of 0.26 nM against native human bradykinin B1 receptor. ELN-441958 has high bioavailability, and has low CNS exposure in the mouse.

Specifications

동의어

ARYQHSWJGHCGJS-UHFFFAOYSA-N | SB12691 | Q27278818 | ELN 441958 | SCHEMBL1712902 | BCP23812 | 7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one | 7-chloro-2-(3-(9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecane-3-car

사양 및 순도

Moligand™,≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

순수함

≥99%

이름과 식별자

• 정식 스마일: C1CN(CCC12CCN(CC2)C(=O)C3=CC(=CC=C3)N4CC5=C(C4=O)C(=CC=C5)Cl)C6=CC=NC=C6
• IUPAC Name: 7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one
• InChIKey: ARYQHSWJGHCGJS-UHFFFAOYSA-N
• INCHI: 1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2
• 이성체 SMILES: C1CN(CCC12CCN(CC2)C(=O)C3=CC(=CC=C3)N4CC5=C(C4=O)C(=CC=C5)Cl)C6=CC=NC=C6
• 대체 CAS: 913064-47-8
• MeSH 용어: 7-chloro-2-(3-(9-pyridin-4-yl-3,9-diazaspiro(5.5)undecanecarbonyl)phenyl)-2,3-dihydro-isoindol-1-one;ELN441958
• 분자량: 501.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: Isoindolones Azaspirodecane derivatives Isoindoles Benzamides Dialkylarylamines Benzoyl derivatives Aminopyridines and derivatives Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Azaspirodecane - Isoindolone - Benzamide - Benzoic acid or derivatives - Isoindoline - Isoindole - Isoindole or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Benzenoid - Pyridine - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Tertiary carboxylic acid amide - Heteroaromatic compound - Vinylogous halide - Carboxamide group - Amino acid or derivatives - Tertiary amine - Lactam - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. 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

관련 대상(인간)

BDKRB1 Tchem B1 bradykinin receptor (1 Activities)

Discover Target: BDKRB1

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

관련 대상(비인간)

Bdkrb1 Bradykinin B1 receptor (77 Activities)

Discover Target: Bdkrb1

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Rhesus monkey (3147 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (199.59 mM; Need ultrasonic)
• 분자량: 501.000 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 500.198 Da
• Monoisotopic Mass: 500.198 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 799.000
• 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