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Compound Detail

CHEMBL3291014

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C#CCN(Cc1ccc(O)c2ncccc12)C1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291014
Phase Preclinical
Structure Type MOL
InChI Key FXODSBFAYRIMIT-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
4.04
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O
MW 385.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.27

Literature References

PubMed DOI Target Context # Activities
24813882 10.1016/j.ejmech.2014.04.078 ADMET 3
24813882 10.1016/j.ejmech.2014.04.078 Caco-2 1
24813882 10.1016/j.ejmech.2014.04.078 MDCK 1
24813882 10.1016/j.ejmech.2014.04.078 Unchecked 1
24813882 10.1016/j.ejmech.2014.04.078 Acetylcholinesterase 1
24813882 10.1016/j.ejmech.2014.04.078 Cholinesterase 1
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] A 1
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine