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Compound Detail

CHEMBL4095547

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COc1cc(NC(=S)NCCN2CCOCC2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095547
Phase Preclinical
Structure Type MOL
InChI Key CYKZQINXYBAHTA-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

329.9
MW (Da)
1.97
ALogP
4
HBA
2
HBD
45.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20ClN3O2S
MW 329.85
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -2.52

Literature References

PubMed DOI Target Context # Activities
28433681 10.1016/j.ejmech.2017.03.050 Acetylcholinesterase 3
28433681 10.1016/j.ejmech.2017.03.050 Unchecked 1

Data from ChEMBL 36 via Core Engine