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Compound Detail

CHEMBL4450237

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COc1ccc(C(=O)NO)cc1OCc1ccc(-c2noc(-c3ccc(Br)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450237
Phase Preclinical
Structure Type MOL
InChI Key CUNLEBKNWRVRFG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

496.3
MW (Da)
4.87
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18BrN3O5
MW 496.32
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.20

Literature References

PubMed DOI Target Context # Activities
31944697 10.1021/acs.jmedchem.9b00739 Sphingomyelin phosphodiesterase 1

Data from ChEMBL 36 via Core Engine