UT-155 - Moligand™,≥98% , CAS No.2031161-35-8

CAS: 2031161-35-8 Cat. No.: U648905 분자식: C₂₀H₁₅F₄N₃O₂ 분자량: 405.35

GRADE & PURITY Moligand™, ≥98%

Synonyms

(S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(5-fluoro-1H-indol-1-yl)-2-hydroxy-2-methylpropanamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

(S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(5-fluoro-1H-indol-1-yl)-2-hydroxy-2-methylpropanamide

사양 및 순도

Moligand™,≥98%

생화학 및 생리적 메커니즘

UT-155 is a selective and potent androgen receptor (AR) antagonist, with a K i of 267 nM for UT-155 binding to AR-LBD.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(CN1C=CC2=C1C=CC(=C2)F)(C(=O)NC3=CC(=C(C=C3)C#N)C(F)(F)F)O
• IUPAC Name: (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
• InChIKey: CFSAYQVTXBMPRF-IBGZPJMESA-N
• INCHI: 1S/C20H15F4N3O2/c1-19(29,11-27-7-6-12-8-14(21)3-5-17(12)27)18(28)26-15-4-2-13(10-25)16(9-15)20(22,23)24/h2-9,29H,11H2,1H3,(H,26,28)/t19-/m0/s1
• 이성체 SMILES: C[C@](CN1C=CC2=C1C=CC(=C2)F)(C(=O)NC3=CC(=C(C=C3)C#N)C(F)(F)F)O
• 대체 CAS: 2031161-54-1
• 분자량: 405.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: N-alkylindoles Anilides N-arylamides Benzonitriles Substituted pyrroles Tertiary alcohols Heteroaromatic compounds Nitriles Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - N-alkylindole - Anilide - Indole or derivatives - N-arylamide - Benzonitrile - Substituted pyrrole - Heteroaromatic compound - Tertiary alcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Nitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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 (3 Activities)

Discover Target: AR

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

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

LNCaP (8286 Activities)

Explore this target

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

• 용해성: DMSO : ≥ 130 mg/mL (320.71 mM)
• 감도: Moisture sensitive
• 분자량: 405.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 405.11 Da
• Monoisotopic Mass: 405.11 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 664.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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