NIVOCASAN

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Synonyms
Status
Molecule Category Free-form
UNII 9554OW6MVU

Structure

InChI Key VYFGDLGHHBUDTQ-ZLGUVYLKSA-N
Smiles CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@]2(O)CF)CC(c2nccc3ccccc23)=NO1
InChI
InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22FN3O5
Molecular Weight 415.42
AlogP 1.84
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 110.11
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Caspase-1 inhibitor INHIBITOR PubMed

Target Conservation

Protein: Caspase-1
Description: Caspase-1
Organism : Homo sapiens
P29466 ENSG00000137752
Protein: Caspase-8
Description: Caspase-8
Organism : Homo sapiens
Q14790 ENSG00000064012

Cross References

Resources Reference
ChEMBL CHEMBL2105721
DrugBank DB12720
FDA SRS 9554OW6MVU
PubChem 11633038
SureChEMBL SCHEMBL2534903
ZINC ZINC000035968991
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