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Compound Detail

CHEMBL4099404

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C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCN(CCO)CC2)c2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099404
Phase Preclinical
Structure Type MOL
InChI Key NXXXAGIZGDVDNF-UHFFFAOYSA-N
Parent Compound CHEMBL4117166
Active Moiety CHEMBL4117166
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
3.43
ALogP
3
HBA
2
HBD
46.4
PSA (Ų)
0.49
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 C26H29IN4O
MW 540.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.48

Literature References

PubMed DOI Target Context # Activities
28242549 10.1016/j.ejmech.2017.02.042 No relevant target 2
28242549 10.1016/j.ejmech.2017.02.042 Acetylcholinesterase 2
28242549 10.1016/j.ejmech.2017.02.042 Cholinesterase 2
28242549 10.1016/j.ejmech.2017.02.042 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine