RAD51-IN-1 is an analogue of B02 and a potent inhibitor of RAD51. RAD51-IN-1 could be used in cancer-related research.

Physicochemical Properties

Molecular Formula	C22H16CLN3O
Molecular Weight	373.834943771362
Exact Mass	373.1
Elemental Analysis	C, 70.68; H, 4.31; Cl, 9.48; N, 11.24; O, 4.28
CAS #	2101739-18-6
PubChem CID	53245568
Appearance	Yellow to orange solid powder
LogP	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	27
Complexity	582
Defined Atom Stereocenter Count	0
SMILES	C1=CC=C2C(=C1)C(=O)N(C(=N2)/C=C/C3=CN=CC=C3)CC4=CC=C(C=C4)Cl
InChi Key	AQNDWTVLZSMOQU-FMIVXFBMSA-N
InChi Code	InChI=1S/C22H16ClN3O/c23-18-10-7-17(8-11-18)15-26-21(12-9-16-4-3-13-24-14-16)25-20-6-2-1-5-19(20)22(26)27/h1-14H,15H2/b12-9+
Chemical Name	3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
Synonyms	RAD51-IN 1; RAD51-IN1; RAD51-IN-1
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

ln Vitro

RAD51 is an essential part of the DNA repair pathway for homologous recombination and is overexpressed in cancers that are resistant to drugs, such as aggressive triple-negative breast cancer (TNBC)[1]. RAD51-IN-1 (10 μM) reduces the ratio of RAD51 positive cells/cH2AX positive cells in MDA-MB-231 cell exposure to 6 Gy irradiation[1]. RAD51-IN-1 (10 μM) significantly reduces the formation of RAD51 foci induced by DNA damage when exposed to 6 Gy of radiation[1].

References

[1]. Quinazolinone derivatives as inhibitors of homologous recombinase RAD51. Bioorg Med Chem Lett. 2017 Jul 15;27(14):3096-3100.

Solubility Data

Solubility (In Vitro)

DMSO: ~62.5 mg/mL (~167.2 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.56 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 20.8 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.6750 mL	13.3751 mL	26.7501 mL
	5 mM	0.5350 mL	2.6750 mL	5.3500 mL
	10 mM	0.2675 mL	1.3375 mL	2.6750 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.