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Compound Detail

CHEMBL1165479

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O=C1N=C(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)S/C1=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165479
Phase Preclinical
Structure Type MOL
InChI Key IIKXKBCRKBLFKI-ULJHMMPZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

524.7
MW (Da)
4.31
ALogP
6
HBA
1
HBD
101.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O5S2
MW 524.66
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.08

Literature References

PubMed DOI Target Context # Activities
20472448 10.1016/j.bmc.2010.04.038 Hexokinase-4 2

Data from ChEMBL 36 via Core Engine