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Compound Detail

CHEMBL387126

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CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387126
Phase Preclinical
Structure Type MOL
InChI Key NXWHGMSIVVPFJT-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
4.78
ALogP
6
HBA
1
HBD
119.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClN2O6S
MW 458.88
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.04

Literature References

PubMed DOI Target Context # Activities
17181139 10.1021/jm0610200 Unchecked 3

Data from ChEMBL 36 via Core Engine