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Compound Detail

CHEMBL385111

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CCOc1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)cc(Br)c1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385111
Phase Preclinical
Structure Type MOL
InChI Key QEXXFWNUCWJQKH-SXGWCWSVSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.4
MW (Da)
3.39
ALogP
7
HBA
1
HBD
90.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17BrN2O5S
MW 489.35
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
16982193 10.1016/j.bmcl.2006.08.061 Integrin alpha-V/beta-3 1

Data from ChEMBL 36 via Core Engine