SGC2085 - Moligand™ , Inhibitor of coactivator associated arginine methyltransferase 1, CAS No.S613563, Inhibitor of coactivator associated arginine methyltransferase 1

CAS: S613563 Cat. No.: S613563 PubChem CID: 121231417

GRADE & PURITY Moligand™

Synonyms

compound 27

Storage

Room temperature

Specifications

Sinónimos

compound 27

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of coactivator associated arginine methyltransferase 1

Nombres e identificadores

• Sonrisas canónicas: Cc1cc(cc(c1)C)Oc1ccc(cc1C)CNC(=O)[C@@H](N)C
• IUPAC Name: (2S)-2-amino-N-{[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl}propanamide
• InChIKey: GLFOFXKMALJTCZ-HNNXBMFYSA-N
• INCHI: 1S/C19H24N2O2/c1-12-7-13(2)9-17(8-12)23-18-6-5-16(10-14(18)3)11-21-19(22)15(4)20/h5-10,15H,11,20H2,1-4H3,(H,21,22)/t15-/m0/s1
• Isómeros SMILES: CC1=CC(=CC(=C1)OC2=C(C=C(C=C2)CNC(=O)[C@H](C)N)C)C
• PubChem CID: 121231417

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Alpha amino acid amides Alanine and derivatives Phenol ethers Ethers Carboxylic acid amides Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Alpha-amino acid amide - Alanine or derivatives - Alpha-amino acid or derivatives - Phenol ether - Carboxamide group - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Objetivos asociados (humanos)

CARM1 Tchem Histone-arginine methyltransferase CARM1 (1 Activities)

Discover Target: CARM1

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

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 312.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 312.184 Da
• Monoisotopic Mass: 312.184 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 378.000
• 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