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Compound Detail

CHEMBL2297016

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COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C3=CC(=O)NS3(=O)=O)cc2)C(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297016
Phase Preclinical
Structure Type MOL
InChI Key ANBPEVVSPVUASS-DQEYMECFSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

590.7
MW (Da)
0.98
ALogP
7
HBA
4
HBD
173.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N4O7S
MW 590.66
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.33

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0349-7 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine