ODANACATIB

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Synonyms
Status
Molecule Category Free-form
UNII N673F6W2VH
EPA CompTox DTXSID40209075

Structure

InChI Key FWIVDMJALNEADT-SFTDATJTSA-N
Smiles CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChI
InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27F4N3O3S
Molecular Weight 525.57
AlogP 4.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 99.06
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Cathepsin K inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 0.2-795 - 0.18-125.89 19
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.2-183 - 0.18 -
Mus musculus
- 1 - - 19
Oryctolagus cuniculus
- 1-23 - - -
Trypanosoma cruzi
- - - 125.89 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL481611
DrugBank DB06670
FDA SRS N673F6W2VH
Guide to Pharmacology 6478
PubChem 10152654
SureChEMBL SCHEMBL1496266
ZINC ZINC000042893657
CONTENTS