MIP-1095

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Status
Molecule Category Free-form
UNII 754M4I9737

Structure

InChI Key LFEGKCKGGNXWDV-KBPBESRZSA-N
Smiles O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)O
InChI
InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H25IN4O8
Molecular Weight 564.33
AlogP 1.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 13.0
Polar Surface Area 194.16
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 32.0

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
- 3-10 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-10 - - -

Related Entries

Cross References

Resources Reference
CAS NUMBER 949575-22-8
ChEMBL CHEMBL456029
FDA SRS 754M4I9737
PubChem 24957011
SureChEMBL SCHEMBL11930755
ZINC ZINC000043177322
CONTENTS