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Compound Detail

CHEMBL3112684

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COc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112684
Phase Preclinical
Structure Type MOL
InChI Key YJSSLFUJPHKCCC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
2.19
ALogP
7
HBA
0
HBD
104.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N3O5S
MW 333.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.73

Literature References

PubMed DOI Target Context # Activities
24387105 10.1021/jm401508p Aldehyde dehydrogenase X, mitochondrial 1
24387105 10.1021/jm401508p Retinaldehyde dehydrogenase 3 1
24387105 10.1021/jm401508p Retinal dehydrogenase 2 1
24387105 10.1021/jm401508p Aldehyde dehydrogenase, mitochondrial 1
24387105 10.1021/jm401508p Aldehyde dehydrogenase 1A1 1
24387105 10.1021/jm401508p Aldehyde dehydrogenase, dimeric NADP-preferring 1

Data from ChEMBL 36 via Core Engine