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Compound Detail

CHEMBL3112680

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CC(C)Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112680
Phase Preclinical
Structure Type MOL
InChI Key AMZVKBFXYVXJBL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.47
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.74
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 C17H18N2O2S
MW 314.41
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.24

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