CL-278474 - 10mM in DMSO , CAS No.58125-33-0

CAS: 58125-33-0 Cat. No.: C424875 Formula: C₁₆H₂₁N₃OS Peso molecolare: 303.42

GRADE & PURITY 10mM in DMSO

Synonyms

JM2-11C|N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperidin-1-ylacetamide|N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(piperidin-1-yl)acetamide|58125-33-0|OfHex1-IN-2|Cambridge id 5302056|cid_701963|SCHEMBL8289546|CHEMBL1473381|BDBM4

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

ATP-utilizing enzyme inhibitory activity

Specifications

Sinonimi

JM2-11C | N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperidin-1-ylacetamide | N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(piperidin-1-yl)acetamide | 58125-33-0 | OfHex1-IN-2 | Cambridge id 5302056 | cid_701963 | SCHEMBL8289546 | CHEMBL1473381 | BDBM4

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Proprietà del prodotto

• ALogP: 2.922
• hba_count: 1
• Conteggio HBD: 1
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 528763764
• Sorrisi canonici: C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C#N
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperidin-1-ylacetamide
• InChIKey: XXURZILITLKWSP-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3OS/c17-10-13-12-6-2-3-7-14(12)21-16(13)18-15(20)11-19-8-4-1-5-9-19/h1-9,11H2,(H,18,20)
• Isomeri SMILES: C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C#N
• Peso molecolare: 303.42
• Reaxy-Rn: 1656709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1656709&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-arylamides Piperidines Thiophenes Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - N-arylamide - Piperidine - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Obiettivi associati (umani)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 303.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 303.141 Da
• Monoisotopic Mass: 303.141 Da
• Topological Polar Surface Area: 84.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• 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