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Compound Detail

CHEMBL2297012

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NC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297012
Phase Preclinical
Structure Type MOL
InChI Key ZSFPNCCMRAHJSA-NTZARQNWSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

548.6
MW (Da)
1.13
ALogP
6
HBA
4
HBD
164.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N4O6S
MW 548.62
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.30

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