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Compound Detail

CHEMBL101776

METHYL (METHOXYCARBONYL)OXY(METHYLSULFONYL)CARBAMATE
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COC(=O)ON(C(=O)OC)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101776
Name METHYL (METHOXYCARBONYL)OXY(METHYLSULFONYL)CARBAMATE
Phase Preclinical
Structure Type MOL
InChI Key FLLCNLOTSVVXNL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

227.2
MW (Da)
-0.29
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H9NO7S
MW 227.19
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL2931
 IC50 4.68 4.68 20900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 20900.0 nM 4.68 Inhibitory activity against yeast aldehyde dehydrogenase (AIDH) 9667978

Literature References

PubMed DOI Target Context # Activities
9667978 10.1021/jm980200+ Aldehyde dehydrogenase 1A1 1

Data from ChEMBL 36 via Core Engine