ACEBILUSTAT

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Synonyms
Status
Molecule Category Free-form
UNII J64RI4D29U

Structure

InChI Key GERJIEKMNDGSCS-DQEYMECFSA-N
Smiles O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1
InChI
InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27N3O4
Molecular Weight 481.55
AlogP 5.29
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 79.04
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Leukotriene A4 hydrolase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- 4.9-142 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.9-142 - - -

Target Conservation

Protein: Leukotriene A4 hydrolase
Description: Leukotriene A-4 hydrolase
Organism : Homo sapiens
P09960 ENSG00000111144

Cross References

Resources Reference
ChEMBL CHEMBL4297604
DrugBank DB15385
FDA SRS J64RI4D29U
PubChem 68488178
SureChEMBL SCHEMBL3036353
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