MK-0941

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Synonyms
Status
Molecule Category Mixture
UNII 83OY2D8970

Structure

InChI Key KJSGTWFWVTYPFZ-AWEZNQCLSA-N
Smiles CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1
InChI
InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28N4O9S2
Molecular Weight 556.62
AlogP 2.41
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 132.64
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Hexokinase type IV activator ACTIVATOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
9.5 - 2.93 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
9.5 - 2.93 - -

Target Conservation

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

Cross References

Resources Reference
CAS NUMBER 1137916-97-2
ChEMBL CHEMBL3580737
FDA SRS 83OY2D8970
PubChem 25235800
SureChEMBL SCHEMBL2883693
CAS NUMBER 1137916-97-2
ChEMBL CHEMBL4297302
FDA SRS 83OY2D8970
PubChem 25235800
SureChEMBL SCHEMBL2889404
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