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Compound Detail

CHEMBL4277444

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COc1ccc(OC)c(/C=N/NC(=S)Nc2cccc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277444
Phase Preclinical
Structure Type MOL
InChI Key BHGIGPPVAHOHRB-FYJGNVAPSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
4.18
ALogP
4
HBA
2
HBD
54.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2S
MW 365.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.55

Literature References

PubMed DOI Target Context # Activities
30389409 10.1016/j.bmc.2018.10.030 Low molecular weight protein-tyrosine phosphatase A 2

Data from ChEMBL 36 via Core Engine