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Compound Detail

CHEMBL2297014

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

Basic Information

ChEMBL ID CHEMBL2297014
Phase Preclinical
Structure Type MOL
InChI Key HVAGYPIRUYTKKS-UBFHEZILSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
-0.34
ALogP
6
HBA
4
HBD
161.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O5S
MW 444.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.09

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