BRCA1-IN-2 - ≥98% , CAS No.1622262-55-8

CAS: 1622262-55-8 Cat. No.: B646470 Molecular Weight: 544.54 PubChem CID: 102369451

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BRCA1-IN-2 (compound 15) is a cell-permeable protein-protein interaction (PPI) inhibitor for BRCA1 with an IC 50 of 0.31 μM and a K d of 0.3 μM, which shows antitumor activities via the disruption of BRCA1 (BRCT) 2 /protein interactions

Form:Solid

IC50& Target:IC50: 0.31 μM (BRCA1), Kd: 0.3 μM (BRCA1)

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BRCA1-IN-2 (compound 15) is a cell-permeable protein-protein interaction (PPI) inhibitor for BRCA1 with an IC 50 of 0.31 μM and a K d of 0.3 μM, which shows antitumor activities via the disruption of BRCA1 (BRCT) 2 /protein interactions.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CCCCNC(=O)CNC(=O)C(COP(=O)(O)O)NC(=O)CCC2=CNC3=CC=CC=C32
• IUPAC Name: [(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-oxo-3-[[2-oxo-2-(4-phenylbutylamino)ethyl]amino]propyl] dihydrogen phosphate
• InChIKey: TYEYIJQDNULZJQ-QHCPKHFHSA-N
• INCHI: 1S/C26H33N4O7P/c31-24(14-13-20-16-28-22-12-5-4-11-21(20)22)30-23(18-37-38(34,35)36)26(33)29-17-25(32)27-15-7-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,16,23,28H,6-7,10,13-15,17-18H2,(H,27,32)(H,29,33)(H,30,31)(H2,34,35,36)/t23-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)CCCCNC(=O)CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCC2=CNC3=CC=CC=C32
• PubChem CID: 102369451
• Molecular Weight: 544.54

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylbutylamines Indoles Phosphoethanolamines Monoalkyl phosphates N-acyl amines Pyrroles Heteroaromatic compounds Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Phenylbutylamine - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Indole or derivatives - Indole - Phosphoethanolamine - Monoalkyl phosphate - Fatty acyl - Benzenoid - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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: 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (183.64 mM; Need ultrasonic)