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Chemical structure of DHODH-IN-1

GC70726

DHODH-IN-1

Also known as 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoropyridine

DHODH-IN-1 (compound 18d) is a potent Dihydroorotate Dehydrogenase (DHODH) inhibitor with an IC50 of 25 nM

ChemicalCAS1800296-63-2MW403.4FormulaC21H20F3N3O2
CAS number
1800296-63-2
Molecular weight
403.4
Formula
C21H20F3N3O2
Solubility
DMSO ： 100 mg/mL (247·89 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
JNAABFZPXJJMPX-UHFFFAOYSA-N
Catalogue number
GC70726
Brand
GLPBIO
Computed properties PubChem CID 118430456 · XLogP 5.4 · TPSA 49.2 Ų · H-bond donors 0
XLogP
5.4
TPSA
49.2 Ų
H-bond donors
0
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
29

SMILES CC1=C(C(=NN1C2=C(C=C(C=N2)C3CC3)F)OC(C)C)OC4=C(C=CC=C4F)F

Computed descriptors from PubChem (CID 118430456), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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