BELNACASAN

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Synonyms
Status
Molecule Category Free-form
UNII 00OLE78529

Structure

InChI Key SJDDOCKBXFJEJB-MOKWFATOSA-N
Smiles CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChI
InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H33ClN4O6
Molecular Weight 509.0
AlogP 1.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 140.06
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Caspase-1 inhibitor INHIBITOR PubMed PubMed

Target Conservation

Protein: Caspase-1
Description: Caspase-1
Organism : Homo sapiens
P29466 ENSG00000137752

Cross References

Resources Reference
ChEMBL CHEMBL2107819
FDA SRS 00OLE78529
Guide to Pharmacology 9035
PubChem 11398092
SureChEMBL SCHEMBL3393597
ZINC ZINC000003963010
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