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Compound Detail

CHEMBL3797944

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O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)N(Cc1ccccc1)C2=O)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797944
Phase Preclinical
Structure Type MOL
InChI Key IDJUKOINTOKMDF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
3.88
ALogP
6
HBA
0
HBD
97.6
PSA (Ų)
0.27
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 C21H14N2O5S
MW 406.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.35

Literature References

PubMed DOI Target Context # Activities
27020523 10.1016/j.bmcl.2016.03.060 Amine oxidase [flavin-containing] A 1
27020523 10.1016/j.bmcl.2016.03.060 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine