BRCA1-IN-2

• CAT Number: I018793
• CAS Number: 1622262-55-8
• Molecular Formula: C26H33N4O7P
• Molecular Weight: 544.54
• Purity: ≥95%
• Synonyms: [(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-oxo-3-[[2-oxo-2-(4-phenylbutylamino)ethyl]amino]propyl] dihydrogen phosphate
• InChI: 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
• InChIKey: TYEYIJQDNULZJQ-QHCPKHFHSA-N
• SMILES: C1=CC=C(C=C1)CCCCNC(=O)CNC(=O)C(COP(=O)(O)O)NC(=O)CCC2=CNC3=CC=CC=C32

BRCA1-IN-2 (compound 15) is a cell-permeable protein-protein interaction (PPI) inhibitor for BRCA1 with an IC50 of 0.31 μM and a Kd of 0.3 μM, which shows antitumor activities via the disruption of BRCA1 (BRCT)2/protein interactions[1].

Reference

[1]. Na Z, et al. Protein-Protein Interaction Inhibitors of BRCA1 Discovered Using Small Molecule Microarrays. Methods Mol Biol. 2017;1518:139-156.
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