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Compound Detail

CHEMBL4854642

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C=C(COc1c(C)cc(/C=C/C(=O)c2ccc(SC)cc2)cc1C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854642
Phase Preclinical
Structure Type MOL
InChI Key ZWYRGFQBVFBCPP-BJMVGYQFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.94
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O4S
MW 382.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.17

Literature References

PubMed DOI Target Context # Activities
33845232 10.1016/j.ejmech.2021.113417 NACHT, LRR and PYD domains-containing protein 3 1

Data from ChEMBL 36 via Core Engine