CTT-1057

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Synonyms
Status
Molecule Category Free-form
UNII QMH3V8VSPB

Structure

InChI Key IZLOSIXADNUSCM-ACRUOGEOSA-N
Smiles O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H40FN4O14P
Molecular Weight 706.61
AlogP 0.84
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 25.0
Polar Surface Area 295.06
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 48.0

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
- 400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3427435
DrugBank DB14965
FDA SRS QMH3V8VSPB
PDB T57
PubChem 73386645
SureChEMBL SCHEMBL16083688
ZINC ZINC000098209433
CONTENTS