BRCA1-IN-2 (compound 15) is a cell-penetrating/penetrable BRCA1 protein-protein interaction (PPI) inhibitor (antagonist) with IC50 of 0.31 μM and Kd of 0.3 μM. BRCA1-IN-2 blocks BRCA1 (BRCT )2/ Proteins interact to have anti-tumor activity.

Physicochemical Properties

Molecular Formula	C26H33N4O7P
Molecular Weight	544.53658747673
Exact Mass	544.208
CAS #	1622262-55-8
PubChem CID	102369451
Appearance	Off-white to light yellow solid powder
LogP	1.2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	15
Heavy Atom Count	38
Complexity	817
Defined Atom Stereocenter Count	1
SMILES	P(=O)(O)(O)OC[C@@H](C(NCC(NCCCCC1C=CC=CC=1)=O)=O)NC(CCC1=CNC2C=CC=CC1=2)=O
InChi Key	TYEYIJQDNULZJQ-QHCPKHFHSA-N
InChi Code	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
Chemical Name	[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-oxo-3-[[2-oxo-2-(4-phenylbutylamino)ethyl]amino]propyl] dihydrogen phosphate
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

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

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~183.64 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.59 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.59 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (4.59 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.8364 mL	9.1821 mL	18.3641 mL
	5 mM	0.3673 mL	1.8364 mL	3.6728 mL
	10 mM	0.1836 mL	0.9182 mL	1.8364 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.