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Compound Detail

CHEMBL4759532

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CCn1cc(C(=O)N/N=C2\CCc3cc(Br)ccc32)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759532
Phase Preclinical
Structure Type MOL
InChI Key SHSZOYVWKPFIJK-QCKNELIISA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

578.5
MW (Da)
5.46
ALogP
7
HBA
1
HBD
71.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28BrN5O2S
MW 578.54
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.94

Literature References

PubMed DOI Target Context # Activities
33032188 10.1016/j.bmc.2020.115795 Autotaxin 1

Data from ChEMBL 36 via Core Engine