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Compound Detail

CHEMBL4217208

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COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)COCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217208
Phase Preclinical
Structure Type MOL
InChI Key PYIJMDNOTHIJHZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.08
ALogP
9
HBA
1
HBD
113.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O7S2
MW 518.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.54

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