hDHODH-IN-4 is a potent inhibitor of human dihydroborate dehydrogenase (DHODH), with pIC50 of 7.8 for human recombinant DHODH. hDHODH-IN-4 inhibits measles virus replication with a pMIC50 of 8.8.

Physicochemical Properties

Molecular Formula	C21H24N4O2
Molecular Weight	364.440864562988
Exact Mass	364.189
CAS #	1644156-56-8
PubChem CID	118430507
Appearance	White to off-white solid powder
LogP	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	27
Complexity	473
Defined Atom Stereocenter Count	0
SMILES	O(C(C)C)C1C(C(C2C=CC=CC=2)O)=C(C)N(C2=NC=C(C=N2)C2CC2)N=1
InChi Key	BSNKBAPMWCMENP-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H24N4O2/c1-13(2)27-20-18(19(26)16-7-5-4-6-8-16)14(3)25(24-20)21-22-11-17(12-23-21)15-9-10-15/h4-8,11-13,15,19,26H,9-10H2,1-3H3
Chemical Name	[1-(5-cyclopropylpyrimidin-2-yl)-5-methyl-3-propan-2-yloxypyrazol-4-yl]-phenylmethanol
Synonyms	DHODHIN5; DHODH IN 5
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]. Original 2-(3-alkoxy-1H-pyrazol-1-yl)pyrimidine derivatives as inhibitors of human dihydroorotate dehydrogenase (DHODH). J Med Chem. 2015 Jan 22;58(2):860-77.

Solubility Data

Solubility (In Vitro)

DMSO : ~125 mg/mL (~342.99 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 6.25 mg/mL (17.15 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 62.5 mg/mL clear DMSO stock solution to 900 μL 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	2.7439 mL	13.7197 mL	27.4394 mL
	5 mM	0.5488 mL	2.7439 mL	5.4879 mL
	10 mM	0.2744 mL	1.3720 mL	2.7439 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.