CAMOSTAT

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Synonyms
Status
Molecule Category Free-form
ATC B02AB04
UNII 0FD207WKDU
EPA CompTox DTXSID6044010

Structure

InChI Key XASIMHXSUQUHLV-UHFFFAOYSA-N
Smiles CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChI
InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N4O5
Molecular Weight 398.42
AlogP 1.39
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 134.81
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 3.5-780 - - 90-100
Enzyme Protease Serine protease
- 3.5-780 - - 90-100
Enzyme
- 3.5-780 - - 90-100
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 77
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Dengue virus 2
- - - - 19.6
Homo sapiens
- 3.5-780 - - 77-100
Severe acute respiratory syndrome coronavirus 2
- 40-820 - - -
West Nile virus
- - - - 12.6

Cross References

Resources Reference
ChEBI 135632
ChEMBL CHEMBL590799
DrugBank DB13729
DrugCentral 471
FDA SRS 0FD207WKDU
Guide to Pharmacology 6432
PubChem 2536
SureChEMBL SCHEMBL125269
ZINC ZINC000003871842
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