IOFOLASTAT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 9T6EBU5ER1
EPA CompTox DTXSID40241697

Structure

InChI Key OXUUJYOSVPMNKP-GJZGRUSLSA-N
Smiles O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(I)cc1)C(=O)O)C(=O)O
InChI
InChI=1S/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26IN3O7
Molecular Weight 535.34
AlogP 1.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 14.0
Polar Surface Area 165.06
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MH clan Metallo protease M28 family Metallo protease M28B subfamily
- 22 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 22 - - -

Cross References

Resources Reference
ChEMBL CHEMBL496748
FDA SRS 9T6EBU5ER1
PubChem 24951655
SureChEMBL SCHEMBL9903616
ZINC ZINC000043177324
CONTENTS