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Compound Detail

CHEMBL5594347

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CCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cccc(Cl)c2C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594347
Phase Preclinical
Structure Type MOL
InChI Key JCNJFKSLIYNLBN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
2.84
ALogP
8
HBA
1
HBD
89.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN5O3S
MW 447.95
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.36

Literature References

PubMed DOI Target Context # Activities
38265364 10.1021/acs.jmedchem.3c01850 Cocaine esterase 4
38265364 10.1021/acs.jmedchem.3c01850 Caspase-8 1
38265364 10.1021/acs.jmedchem.3c01850 Acetylcholinesterase 1
38265364 10.1021/acs.jmedchem.3c01850 PANC-1 1

Data from ChEMBL 36 via Core Engine