BEROTRALSTAT

Search structure
Synonyms:
Status: Approved (2020)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: XZA0KB1BDQ

Structure
InChI Key UXNXMBYCBRBRFD-UHFFFAOYSA-N
Smile N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChI
InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26F4N6O
Molecular Weight 562.57
AlogP 5.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 108.76
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 0.88-48.1 - 0.44-25.1 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Angioedemas, Hereditary 3 D054179 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL4594271
FDA SRS XZA0KB1BDQ
PubChem 137528262
SureChEMBL SCHEMBL17064590
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