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Compound Detail

CHEMBL3393168

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CCCCNC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393168
Phase Preclinical
Structure Type MOL
InChI Key OMAWOVRSQMXETQ-IZZDOVSWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.2
MW (Da)
2.99
ALogP
4
HBA
2
HBD
82.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17BrN2O3
MW 353.22
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.47

Literature References

PubMed DOI Target Context # Activities
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 3 1
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 2 1
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 1 1

Data from ChEMBL 36 via Core Engine