BALICATIB

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Synonyms
Status
Molecule Category Free-form
UNII E00MVC7O57
EPA CompTox DTXSID10188989

Structure

InChI Key LLCRBOWRJOUJAE-UHFFFAOYSA-N
Smiles CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChI
InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H33N5O2
Molecular Weight 411.55
AlogP 2.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 88.47
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Cathepsin K inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - 1.29 -
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 0.6-503 - 1.4-503 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.6-503 - 1.29-503 55-61
Mus musculus
- 480 - - -
Oryctolagus cuniculus
- 1.4-97 - 1.4 -

Target Conservation

Protein: Cathepsin K
Description: Cathepsin K
Organism : Homo sapiens
P43235 ENSG00000143387

Cross References

Resources Reference
ChEMBL CHEMBL371064
DrugBank DB12239
FDA SRS E00MVC7O57
Guide to Pharmacology 7861
PubChem 10201696
SureChEMBL SCHEMBL1587772
ZINC ZINC000003954923
CONTENTS