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Compound Detail

CHEMBL4539399

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COC(=O)C1CC(=O)N(c2c(Br)c(C)c(S(N)(=O)=O)c(C)c2Br)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539399
Phase Preclinical
Structure Type MOL
InChI Key IGBRJDNUURBJFA-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

484.2
MW (Da)
2.00
ALogP
5
HBA
1
HBD
106.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16Br2N2O5S
MW 484.17
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.93

Literature References

PubMed DOI Target Context # Activities
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 1 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 3 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 4 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5A, mitochondrial 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5B, mitochondrial 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 6 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 7 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 9 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 12 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 13 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine