cicloprolol - Moligand™ , Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor, CAS No.94651-09-9, Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor

CAS: 94651-09-9 Cat. No.: C608553 분자식: C₁₈H₂₉NO₄ 분자량: 323.43 PubChem CID: 146294

등급 & 순도 Moligand™

Synonyms

2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethoxy)phenoxy)-3-((1-methylethyl)amino)- | Sl 75.177-10(9ci) | SL 75.177-10 | L000657 | CHEBI:135377 | CICLOPROLOL [INN] | CICLOPROLOL [MART.] | SL 75,177-10 | DTXSID70867026 | 1-(4-(2-(cyclopropylmethoxy)ethoxy)ph

Storage

Room temperature

사양

동의어

2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethoxy)phenoxy)-3-((1-methylethyl)amino)- | Sl 75.177-10(9ci) | SL 75.177-10 | L000657 | CHEBI:135377 | CICLOPROLOL [INN] | CICLOPROLOL [MART.] | SL 75,177-10 | DTXSID70867026 | 1-(4-(2-(cyclopropylmethoxy)ethoxy)ph

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor

이름과 식별자

정식 스마일

CC(C)NCC(COC1=CC=C(C=C1)OCCOCC2CC2)O

IUPAC Name

1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

InChIKey

JNDJPKHYZWRRIS-UHFFFAOYSA-N

INCHI

1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3

이성체 SMILES

CC(C)NCC(COC1=CC=C(C=C1)OCCOCC2CC2)O

PubChem CID

146294

분자량

323.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Dialkyl ether - Secondary amine - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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)

ADRB2 Tclin Beta-2 adrenergic receptor (1 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (1 Activities)

Discover Target: ADRB1

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

화학 및 물리적 특성

• 분자량: 323.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 323.21 Da
• Monoisotopic Mass: 323.21 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1