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Compound Detail

CHEMBL1933875

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COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933875
Phase Preclinical
Structure Type MOL
InChI Key IRCJYYYXCYDADO-MDWZMJQESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.65
ALogP
5
HBA
1
HBD
80.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.87

Literature References

PubMed DOI Target Context # Activities
22082667 10.1016/j.bmc.2011.10.062 Botulinum neurotoxin type A 1
22082667 10.1016/j.bmc.2011.10.062 Lethal factor 1
25847768 10.1016/j.ejmech.2015.03.050 Human immunodeficiency virus 1 1
25847768 10.1016/j.ejmech.2015.03.050 Unchecked 1
25847768 10.1016/j.ejmech.2015.03.050 H9 1

Data from ChEMBL 36 via Core Engine