ASLAN-003

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Synonyms
Status
Molecule Category Free-form
UNII I58WE41H6X

Structure

InChI Key OMPATGZMNFWVOH-UHFFFAOYSA-N
Smiles COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1
InChI
InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14F2N2O3
Molecular Weight 356.33
AlogP 4.48
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 71.45
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Dihydroorotate dehydrogenase inhibitor INHIBITOR ClinicalTrials PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 15-44 - - 66.8-90.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 15-900 - - 66.8-90.2

Target Conservation

Protein: Dihydroorotate dehydrogenase
Description: Dihydroorotate dehydrogenase (quinone), mitochondrial
Organism : Homo sapiens
Q02127 ENSG00000102967

Cross References

Resources Reference
ChEMBL CHEMBL2263632
DrugBank DB16049
FDA SRS I58WE41H6X
PubChem 24986824
SureChEMBL SCHEMBL355081
ZINC ZINC000103278714
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