BNC210 - 10mM in DMSO , CAS No.13589-06-5

CAS: 13589-06-5 Cat. No.: B421365 Formule: C₁₇H₂₃N₃O₃ Poids moléculaire: 317.38

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Information

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

Targets

α7 nAChR

Specifications

Synonymes

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

Spécifications et pureté

10mM in DMSO

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

MODULATOR

Propriétés du produit

• ALogP: -0.469
• hba_count: 2
• Nombre de HBD: 3
• Liaison rotative: 7

Noms et identifiants

• Pubchem Sid: 528763493
• Sourires canoniques: 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
• Isomères SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N
• Poids moléculaire: 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
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• DMSO (mg/mL) Solubilité maximale: 63
• DMSO (mM) Solubilité maximale: 198.500220555801
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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