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Compound Detail

CHEMBL1164848

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Cc1nc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)sc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164848
Phase Preclinical
Structure Type MOL
InChI Key KAEBSINJRWJYCG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.52
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N2O4S2
MW 450.63
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.14

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