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Compound Detail

CHEMBL3794141

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COc1cc(CC(O)c2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3794141
Phase Preclinical
Structure Type MOL
InChI Key KWUGJHZGSDKKSM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
4.43
ALogP
6
HBA
1
HBD
105.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O5
MW 404.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.66

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