PACTIMIBE

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Synonyms
Status
Molecule Category Free-form
UNII D874R9PZ9T
EPA CompTox DTXSID80172315

Structure

InChI Key TXIIZHHIOHVWJD-UHFFFAOYSA-N
Smiles CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChI
InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H40N2O3
Molecular Weight 416.61
AlogP 5.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 69.64
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 300 - - -
Enzyme
- 690-720 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 300 - - -
Mus musculus
- - - - 28
Oryctolagus cuniculus
- 690-980 - - -

Cross References

Resources Reference
ChEMBL CHEMBL478858
DrugBank DB12971
FDA SRS D874R9PZ9T
PharmGKB PA165949675
PubChem 3081927
SureChEMBL SCHEMBL282098
ZINC ZINC000001545445
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