CMP8 - ≥98% , CAS No.851107-28-3

CAS: 851107-28-3 Cat. No.: C413021 분자식: C₃₃H₃₄ClNO₃ 분자량: 528.1

GRADE & PURITY ≥98%

Synonyms

9a-(4-Chlorobenzyl)-7-hydroxy-4-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-9,9a-dihydro-1H-fluoren-3(2H)-one；CHEMBL209530；9a-[(4-chlorophenyl)methyl]-7-hydroxy-4-[4-(2-piperidin-1-ylethoxy)phenyl]-2,9-dihydro-1H-fluoren-3-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

9a-(4-Chlorobenzyl)-7-hydroxy-4-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-9,9a-dihydro-1H-fluoren-3(2H)-one；CHEMBL209530；9a-[(4-chlorophenyl)methyl]-7-hydroxy-4-[4-(2-piperidin-1-ylethoxy)phenyl]-2,9-dihydro-1H-fluoren-3-one

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

CMP8 is a selective and potent ligand for the estrogen receptor which binds to the mutant estrogen receptor ligand-binding domain (ERLBD) with IC50 of 29 nM, 41 nM, 1100 nM and 2200 nM for MGERα, MGRERα, hERα, and hERβ, respectively.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 528763786
• 정식 스마일: C1CCN(CC1)CCOC2=CC=C(C=C2)C3=C4C5=C(CC4(CCC3=O)CC6=CC=C(C=C6)Cl)C=C(C=C5)O
• IUPAC Name: 9a-[(4-chlorophenyl)methyl]-7-hydroxy-4-[4-(2-piperidin-1-ylethoxy)phenyl]-2,9-dihydro-1H-fluoren-3-one
• InChIKey: YHOXIEXEPIIKMD-UHFFFAOYSA-N
• INCHI: 1S/C33H34ClNO3/c34-26-8-4-23(5-9-26)21-33-15-14-30(37)31(32(33)29-13-10-27(36)20-25(29)22-33)24-6-11-28(12-7-24)38-19-18-35-16-2-1-3-17-35/h4-13,20,36H,1-3,14-19,21-22H2
• 이성체 SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C3=C4C5=C(CC4(CCC3=O)CC6=CC=C(C=C6)Cl)C=C(C=C5)O
• 분자량: 528.1
• Reaxy-Rn: 10622451
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10622451&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Fluorenes Indanes Phenoxy compounds Phenol ethers Cyclohexenones Chlorobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Piperidines Aryl chlorides Trialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Fluorene - Indane - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexenone - Halobenzene - Chlorobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Cyclic ketone - Ketone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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)

ESR1 Tclin Estrogen receptor (2 Activities)

Discover Target: ESR1

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

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

관련 대상(비인간)

Mus musculus (284745 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 528.100 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 527.223 Da
• Monoisotopic Mass: 527.223 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 852.000
• 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