O-CHLOROACETYLCARBAMOYLFUMAGILLOL

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII X47GR46481
EPA CompTox DTXSID0041141

Structure

InChI Key MSHZHSPISPJWHW-PVDLLORBSA-N
Smiles CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChI
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H28ClNO6
Molecular Weight 401.89
AlogP 2.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 89.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MG clan Metallo protease M24A subfamily
- 1-1 - 1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 0.037 - - -
Gallus gallus
- - - - 50-82
Homo sapiens
- 0.76-860 - 1 -

Cross References

Resources Reference
ChEBI 90748
ChEMBL CHEMBL424278
DrugBank DB08633
FDA SRS X47GR46481
SureChEMBL SCHEMBL1652694
ZINC ZINC000003914617
CONTENTS