CILASTATIN

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Synonyms
Status
Molecule Category Free-form
UNII 141A6AMN38
EPA CompTox DTXSID8048238

Structure

InChI Key DHSUYTOATWAVLW-WFVMDLQDSA-N
Smiles CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChI
InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26N2O5S
Molecular Weight 358.46
AlogP 1.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 129.72
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Renal dipeptidase inhibitor INHIBITOR PubMed PubMed PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MJ clan Metallo protease M19 family
- - - 110-210 -

Cross References

Resources Reference
ChEBI 3697
ChEMBL CHEMBL766
DrugBank DB01597
DrugCentral 640
FDA SRS 141A6AMN38
Human Metabolome Database HMDB0015535
Guide to Pharmacology 5166
KEGG C01675
PharmGKB PA448998
PubChem 6435415
SureChEMBL SCHEMBL37051
ZINC ZINC000004095696
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