BDM-2 is an IN-LEDGF allosteric inhibitor (INLAI) of HIV-1 integrase (IN) (IC50=47 nM) and has potent antiretroviral (ARV) activity. BDM-2 shows IN multimerization activating effect with AC50 of 20 nM. BDM-2 blocks the interaction between the catalytic core domain of IN (IN-CCD) and the integrase binding domain of LEDGF/p75 (IBD) with IC50 of 0.15 μM. BDM-2 has high selectivity and good cytotoxic effect.

Physicochemical Properties

Molecular Formula	C25H30O4
Molecular Weight	394.503307819366
Exact Mass	394.214
CAS #	1643876-33-8
PubChem CID	117814033
Appearance	White to off-white solid powder
LogP	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	29
Complexity	578
Defined Atom Stereocenter Count	1
SMILES	O(C(C)(C)C)[C@H](C(=O)O)C1C(C)=CC=C(C=1C1=CC=C2C(CCCO2)=C1)C1CC1
InChi Key	UDFCYQOJPMKLMT-QHCPKHFHSA-N
InChi Code	InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1
Chemical Name	(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
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]. Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors. bioRxiv, 2023: 2023.01. 28.523533.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~253.49 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.34 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 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.5349 mL	12.6743 mL	25.3485 mL
	5 mM	0.5070 mL	2.5349 mL	5.0697 mL
	10 mM	0.2535 mL	1.2674 mL	2.5349 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.