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Compound Detail

CHEMBL3793647

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COc1cc(CC(O)c2cccc(-c3ccc(Cl)cc3)c2)c([N+](=O)[O-])cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793647
Phase Preclinical
Structure Type MOL
InChI Key IKMOHLUVYZRMML-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
5.21
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClNO5
MW 413.86
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.62

Literature References

PubMed DOI Target Context # Activities
27049678 10.1016/j.ejmech.2016.03.049 Rhinovirus B 1
27049678 10.1016/j.ejmech.2016.03.049 ADMET 1
27049678 10.1016/j.ejmech.2016.03.049 Unchecked 1
27049678 10.1016/j.ejmech.2016.03.049 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine