BRCA1-IN-1 is a novel small-molecule-like BRCA1 inhibitor with IC50 and Ki of 0.53 μM and 0.71 μM, respecrively.

Product information

CAS Number: 1622262-74-1

Molecular Weight: 578.54

Formula: C27H33F2N4O6P

Chemical Name: [(3S)-1,1-difluoro-3-[3-(1H-indol-3-yl)propanamido]-3-({[(4-phenylbutyl)carbamoyl]methyl}carbamoyl)propyl]phosphonic acid

Smiles: OP(O)(=O)C(F)(F)C[C@H](NC(=O)CCC1=CNC2C=CC=CC1=2)C(=O)NCC(=O)NCCCCC1C=CC=CC=1

InChiKey: ONHSSHPYNSJFHU-QHCPKHFHSA-N

InChi: InChI=1S/C27H33F2N4O6P/c28-27(29,40(37,38)39)16-23(33-24(34)14-13-20-17-31-22-12-5-4-11-21(20)22)26(36)32-18-25(35)30-15-7-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,17,23,31H,6-7,10,13-16,18H2,(H,30,35)(H,32,36)(H,33,34)(H2,37,38,39)/t23-/m0/s1

Technical Data

Appearance: Solid Power

Purity: ≥98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical or refer to Certificate of Analysis

Storage Condition: Dry, dark and -20 ^oC for 1 year or refer to the Certificate of Analysis.

Shelf Life: ≥12 months if stored properly.

Stock Solution Storage: 0 - 4 ^oC for 1 month or refer to the Certificate of Analysis.

Drug Formulation: To be determined

HS Tariff Code: 382200

How to use

In Vitro:

BRCTs are phosphoserine-binding domains found in proteins involved in DNA repair, DNA damage response and cell cycle regulation. BRCA1 is a BRCT domain-containing, tumor-suppressing protein expressed in the cells of breast and other tissues. By targeting the (BRCT)2 domain, BRCA1-IN-1 (Compound 15a) inhibits BRCA1 activities in tumor cells, sensitizes these cells to ionizing radiation-induced apoptosis, and shows synergistic inhibitory effect when used in combination with Olaparib (a small-molecule inhibitor of poly-ADP-ribose polymerase) and Etoposide (a small-molecule inhibitor of topoisomerase II). BRCA1-IN-1 can effectively inhibit HR activity by binding to BRCA1(BRCT)2, and functionally mimic genetic knockdown of BRCA1. BRCA1-IN-1 is useful in targeting BRCA1/PARP-related pathways involved in DNA damage and repair response, for cancer therapy. The synergistic inhibition of PARP/BRCA1 (a process referred to as synthetic lethality), is highly effective in cancer therapy. BRCA1-IN-1 is small-molecule-like and can be directly administered to tumor cells, thus making them useful for future studies of BRCA1/PARP-related pathways in DNA damage and repair response, and in cancer therapy.

Products are for research use only. Not for human use.