BNC210 - ≥98% , CAS No.13589-06-5

CAS: 13589-06-5 Cat. No.: B412449 Peso molecular: 317.38

GRADE & PURITY ≥98%

Synonyms

MFCD00190934 | CHEBI:74080 | IW-2143H-Ile-Trp-OH | (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid | DTXSID101029559 | BNC210 | L-ISOLEUCYL-L-TRYPTOPHAN | BDBM50407421 | SCHEMBL3512696 | L-Ile-L-Trp | F87777 | UNII-AY4YUP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

BNC210 (H-Ile-Trp-OH, IW-2143) is a negative allosteric modulator ofalpha-7 nicotinic acetylcholine receptor (α7 nAChR).

Targets

α7 nAChR

Specifications

Sinónimos

MFCD00190934 | CHEBI:74080 | IW-2143H-Ile-Trp-OH | (2S)-2-[[(2S, 3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid | DTXSID101029559 | BNC210 | L-ISOLEUCYL-L-TRYPTOPHAN | BDBM50407421 | SCHEMBL3512696 | L-Ile-L-Trp | F87777 | UNII-AY4YUP

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

BNC210 (H-Ile-Trp-OH, IW-2143) is a negative allosteric modulator of alpha-7 nicotinic acetylcholine receptor (α7 nAChR).

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

MODULATOR

Pureza

≥98%

Propiedades del producto

• ALogP: -0.469
• hba_count: 2
• Recuento HBD: 3
• Enlace rotable: 7

Nombres e identificadores

• Pubchem Sid: 504764599
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764599
• Sonrisas canónicas: CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• InChIKey: BVRPESWOSNFUCJ-LKTVYLICSA-N
• INCHI: 1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1
• Isómeros SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N
• Peso molecular: 317.38
• Reaxy-Rn: 29787128
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29787128&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Isoleucine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Indolyl carboxylic acids and derivatives 3-alkylindoles Substituted pyrroles N-acyl amines Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Isoleucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - 3-alkylindole - Indole or derivatives - Indole - N-acyl-amine - Substituted pyrrole - Benzenoid - Fatty amide - Fatty acyl - Heteroaromatic compound - Pyrrole - Amino acid - Carboxamide group - Carboxylic acid salt - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Primary aliphatic amine - Organic zwitterion - Organic salt - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: dipeptide

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)

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 63 mg/mL (198.5 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 63
• DMSO (mM) Solubilidad máxima: 198.500220555801
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 317.400 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 317.174 Da
• Monoisotopic Mass: 317.174 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 429.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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