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Compound Detail

CHEMBL554901

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COC(=O)CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554901
Phase Preclinical
Structure Type MOL
InChI Key NDSVVTRUFZUOKH-UHFFFAOYSA-N
Parent Compound CHEMBL1195589
Active Moiety CHEMBL1195589
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
4.33
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.66
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 C22H22ClNO3
MW 383.88
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.25

Literature References

PubMed DOI Target Context # Activities
19663388 10.1021/jm900859q Acetylcholinesterase 3
19663388 10.1021/jm900859q ADMET 2
19663388 10.1021/jm900859q Cholinesterase 1
19663388 10.1021/jm900859q Cholinesterases; ACHE & BCHE 1
19663388 10.1021/jm900859q Amyloid-beta precursor protein 1
19663388 10.1021/jm900859q Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine