SPRi3 - Moligand™ , Inhibitor of sepiapterin reductase, CAS No.S613680, Inhibitor of sepiapterin reductase

CAS: S613680 Cat. No.: S613680 PubChem CID: 52911386

GRADE & PURITY Moligand™

Synonyms

example 23 [WO2011047156];SPR inhibitor 3

Storage

Room temperature

Specifications

Sinónimos

example 23 [WO2011047156];SPR inhibitor 3

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of sepiapterin reductase

Nombres e identificadores

• Sonrisas canónicas: COCC(=O)NCCc1c(C)[nH]c2c1cc(O)cc2
• IUPAC Name: N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide
• InChIKey: YBXBWBBVLXZQBJ-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O3/c1-9-11(5-6-15-14(18)8-19-2)12-7-10(17)3-4-13(12)16-9/h3-4,7,16-17H,5-6,8H2,1-2H3,(H,15,18)
• Isómeros SMILES: CC1=C(C2=C(N1)C=CC(=C2)O)CCNC(=O)COC
• PubChem CID: 52911386

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Tryptamines and derivatives
        • Level5 Serotonins
          • Level6 N-acylserotonins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Serotonins
• Direct Parent: N-acylserotonins
• Alternative Parents: Hydroxyindoles 3-alkylindoles 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acylserotonin - 3-alkylindole - Hydroxyindole - Indole - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated.
• 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)

SPR Tchem Sepiapterin reductase (4 Activities)

Discover Target: SPR

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 262.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 262.132 Da
• Monoisotopic Mass: 262.132 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 311.000
• 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