NI-42 (compound 13-d), a chemical probe of the orthogonal structure of BRPFS, is a biased bromodomain (BRD) inhibitor of BRPFs (IC50= BRPF1/2/3=7.9/48/260 nM; Kd: BRPF1/2/3=40/210/940 nM), has good selectivity compared with non-classification IV BRD proteins.

Physicochemical Properties

Molecular Formula	C18H15N3O3S
Molecular Weight	353.395002603531
Exact Mass	353.083
CAS #	1884640-99-6
PubChem CID	118933132
Appearance	Off-white to Pale purple solid powder
LogP	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	25
Complexity	708
Defined Atom Stereocenter Count	0
SMILES	S(C1C=CC(C#N)=CC=1)(NC1C=CC2=C(C=C(C)C(N2C)=O)C=1)(=O)=O
InChi Key	BMVCSXFOQPYKKC-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H15N3O3S/c1-12-9-14-10-15(5-8-17(14)21(2)18(12)22)20-25(23,24)16-6-3-13(11-19)4-7-16/h3-10,20H,1-2H3
Chemical Name	4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
Synonyms	NI42; NI 42; NI-42
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	For BRD7, BRD9, and BRD4 (BD1), the IC50 values of NI-42 are 82, 310, and 4500 nM, respectively, whereas the Kd for BRD9 is 1130 nM[1].
References	[1]. Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J Med Chem. 2017 Jan 26;60(2):668-680.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~282.97 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.07 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 (7.07 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.8297 mL	14.1483 mL	28.2965 mL
	5 mM	0.5659 mL	2.8297 mL	5.6593 mL
	10 mM	0.2830 mL	1.4148 mL	2.8297 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.