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Compound Detail

CHEMBL4216481

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COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216481
Phase Preclinical
Structure Type MOL
InChI Key OZRZLGATTCRJPM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

607.8
MW (Da)
5.56
ALogP
9
HBA
1
HBD
107.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33N3O6S2
MW 607.75
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.68

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