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Compound Detail

CHEMBL1933870

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COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933870
Phase Preclinical
Structure Type MOL
InChI Key SIPOTHFKLAFEAC-UKTHLTGXSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
3.64
ALogP
4
HBA
1
HBD
70.9
PSA (Ų)
0.75
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 C18H15N3O2
MW 305.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.08

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
28918098 10.1016/j.ejmech.2017.08.056 Coagulation factor XII 1

Data from ChEMBL 36 via Core Engine