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Compound Detail

CHEMBL5397676

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O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CS(=O)(=O)C2)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397676
Phase Preclinical
Structure Type MOL
InChI Key RXLCFPHVLKUVOB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
4.47
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16BrN3O3S
MW 482.36
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.87

Literature References

PubMed DOI Target Context # Activities
36702053 10.1016/j.ejmech.2023.115130 Autotaxin 1

Data from ChEMBL 36 via Core Engine