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Compound Detail

CHEMBL3739428

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O=C(c1coc2ccccc2c1=O)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3739428
Phase Preclinical
Structure Type MOL
InChI Key XNLSCCLDBFKPQY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

576.5
MW (Da)
5.62
ALogP
7
HBA
0
HBD
101.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23F3N4O5
MW 576.53
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.42

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00023H Tumor necrosis factor 3
32955874 10.1021/acs.jmedchem.0c01316 Tumor necrosis factor ligand superfamily member 11 2
32955874 10.1021/acs.jmedchem.0c01316 BMMC 1

Data from ChEMBL 36 via Core Engine