BRENSOCATIB

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Synonyms
Status
Molecule Category Free-form
UNII 25CG88L0BB

Structure

InChI Key AEXFXNFMSAAELR-RXVVDRJESA-N
Smiles Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChI
InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24N4O4
Molecular Weight 420.47
AlogP 1.73
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 109.29
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Dipeptidyl peptidase I inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 19.95 - - -
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 3.981-208.93 2.512 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 15.85 - - -
Homo sapiens
- 3.981-208.93 2.512 - 30-59
Mus musculus
- 25.12 - - -
Oryctolagus cuniculus
- 15.85 - - -
Rattus norvegicus
- 19.95 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3900409
DrugBank DB15638
FDA SRS 25CG88L0BB
Guide to Pharmacology 9412
SureChEMBL SCHEMBL16932317
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