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Compound Detail

CHEMBL4277049

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COc1ccc(NC(=S)N/N=C/c2ccc(O)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277049
Phase Preclinical
Structure Type MOL
InChI Key RQGAKBBNTVUNEU-LICLKQGHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.73
ALogP
5
HBA
3
HBD
75.1
PSA (Ų)
0.44
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 C16H17N3O3S
MW 331.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.24

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