ACP-105 - 10mM in DMSO , CAS No.899821-23-9

CAS: 899821-23-9 Cat. No.: A426752 분자식: C₁₆H₁₉ClN₂O 분자량: 290.79

GRADE & PURITY 10mM in DMSO

Synonyms

Benzonitrile,2-​chloro-​4-​[(3-​endo)​-​3-​hydroxy-​3-​methyl-​8-​azabicyclo[3.2.1]​oct-​8-​yl]​-​3-​methyl-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Information

ACP-105 ACP-105 is an orally available and potent selective androgen receptor modulator (SARM) with pEC50 of 9.0 and 9.4 for AR wild type and AR mutation T877A, respectively.

Targets

AR mutation T877A (Cell-free assay); AR wild type (Cell-free assay) 9.4(pEC50); 9.0(pEC50)

Specifications

동의어

Benzonitrile,2-​chloro-​4-​[(3-​endo)​-​3-​hydroxy-​3-​methyl-​8-​azabicyclo[3.2.1]​oct-​8-​yl]​-​3-​methyl-

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

ACP-105 is an orally available and potent selective androgen receptor modulator (SARM) with pEC50 of 9.0 and 9.4 for AR wild type and AR mutation T877A, respectively.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

MODULATOR

이름과 식별자

• Pubchem Sid: 528763021
• 정식 스마일: CC1=C(C=CC(=C1Cl)C#N)N2C3CCC2CC(C3)(C)O
• IUPAC Name: 2-chloro-4-[(1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile
• InChIKey: OUEODVPKPRQETQ-OCZCAGDBSA-N
• INCHI: 1S/C16H19ClN2O/c1-10-14(6-3-11(9-18)15(10)17)19-12-4-5-13(19)8-16(2,20)7-12/h3,6,12-13,20H,4-5,7-8H2,1-2H3/t12-,13+,16?
• 이성체 SMILES: CC1=C(C=CC(=C1Cl)C#N)N2[C@@H]3CC[C@H]2CC(C3)(C)O
• 분자량: 290.79
• Reaxy-Rn: 25081181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25081181&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrrolidines Tropane alkaloids Dialkylarylamines Benzonitriles Aniline and substituted anilines Aminotoluenes Chlorobenzenes Aryl chlorides Tertiary alcohols Pyrroles Cyclic alcohols and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - 1-phenylpyrrolidine - Tropane alkaloid - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzonitrile - Toluene - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Tertiary alcohol - Pyrrolidine - Pyrrole - Cyclic alcohol - Tertiary amine - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

관련 대상(비인간)

Canis familiaris (36305 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 290.790 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 290.119 Da
• Monoisotopic Mass: 290.119 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 417.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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