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Compound Detail

CHEMBL4128948

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COc1cc2c(cc1OC)-c1c(C)c3ccc(O)c(OC)c3c[n+]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128948
Phase Preclinical
Structure Type MOL
InChI Key ZTZIGDQAGXBTIT-UHFFFAOYSA-O
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.39
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22NO4+
MW 352.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.49

Literature References

PubMed DOI Target Context # Activities
29925480 10.1016/j.bmcl.2018.06.023 Amine oxidase [flavin-containing] B 2
29925480 10.1016/j.bmcl.2018.06.023 Amine oxidase [flavin-containing] A 2

Data from ChEMBL 36 via Core Engine