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Compound Detail

CHEMBL5573291

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O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573291
Phase Preclinical
Structure Type MOL
InChI Key ALIQUTZSPPZJPN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.27
ALogP
4
HBA
1
HBD
54.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F2N3O2S
MW 429.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.43

Literature References

PubMed DOI Target Context # Activities
38265364 10.1021/acs.jmedchem.3c01850 Cocaine esterase 5
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