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Compound Detail

CHEMBL4539103

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O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539103
Phase Preclinical
Structure Type MOL
InChI Key KGTTXVSMTXIXPY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.3
MW (Da)
4.86
ALogP
6
HBA
2
HBD
97.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16BrN3O4
MW 466.29
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.46

Literature References

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

Data from ChEMBL 36 via Core Engine