PF-04991532

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII AJ212MS2O2

Structure

InChI Key GKMLFBRLRVQVJO-ZDUSSCGKSA-N
Smiles O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChI
InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19F3N4O3
Molecular Weight 396.37
AlogP 3.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 97.11
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Hexokinase type IV activator ACTIVATOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
90-190 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
90 - - - 93
Rattus norvegicus
190 - - - 95

Target Conservation

Protein: Hexokinase type IV
Description: Hexokinase-4
Organism : Homo sapiens
P35557 ENSG00000106633

Cross References

Resources Reference
ChEMBL CHEMBL2165620
DrugBank DB11765
FDA SRS AJ212MS2O2
PDB 0H6
PubChem 46181428
SureChEMBL SCHEMBL1711504
ZINC ZINC000068250431
CONTENTS