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Compound Detail

CHEMBL3127969

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COc1ccc2c(c1)cc(C(=O)NCc1ccccc1)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127969
Phase Preclinical
Structure Type MOL
InChI Key UDLRNLQUYOYAEF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.12
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.80
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 C18H18N2O2
MW 294.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.25

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