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Compound Detail

CHEMBL3127973

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Cn1c(C(=O)Nc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127973
Phase Preclinical
Structure Type MOL
InChI Key YVYQMYCCBJDVCH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
6.50
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N3O2
MW 481.64
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.14

Literature References

PubMed DOI Target Context # Activities
24530494 10.1016/j.ejmech.2013.12.028 Unchecked 2
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] B 1
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] A 1
24530494 10.1016/j.ejmech.2013.12.028 Cholinesterase 1
24530494 10.1016/j.ejmech.2013.12.028 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine