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Compound Detail

CHEMBL3112682

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CC(=O)Nc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112682
Phase Preclinical
Structure Type MOL
InChI Key AIJDKOJQGGGQKD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.54
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O3S
MW 329.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.75

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