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Compound Detail

CHEMBL1933867

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COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933867
Phase Preclinical
Structure Type MOL
InChI Key RFHRVXNDACUGCG-XYOKQWHBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.2
MW (Da)
4.40
ALogP
3
HBA
1
HBD
61.7
PSA (Ų)
0.71
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 C17H12BrN3O
MW 354.21
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.21

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

Data from ChEMBL 36 via Core Engine