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Compound Detail

CHEMBL4203459

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CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(OCC4CCCC4)cc(Oc4ccc(S(C)(=O)=O)cc4)c3)sc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203459
Phase Preclinical
Structure Type MOL
InChI Key IDABNTWUCAFYEP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

627.8
MW (Da)
6.45
ALogP
9
HBA
1
HBD
124.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N3O7S2
MW 627.78
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.69

Literature References

PubMed DOI Target Context # Activities
28800453 10.1016/j.ejmech.2017.07.051 Hexokinase-4 3
28800453 10.1016/j.ejmech.2017.07.051 Hepatocyte 1

Data from ChEMBL 36 via Core Engine