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Compound Detail

CHEMBL5219450

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O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccc3occc(=O)c3c2)ccc1OCc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219450
Phase Preclinical
Structure Type MOL
InChI Key RIIRNQJJQUCJFW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.0
MW (Da)
4.61
ALogP
6
HBA
2
HBD
97.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H17ClN2O5S
MW 516.96
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.60

Literature References

PubMed DOI Target Context # Activities
36150342 10.1016/j.bmc.2022.117006 Phosphotyrosine-protein phosphatase PTPB 2

Data from ChEMBL 36 via Core Engine