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Compound Detail

CHEMBL1933883

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Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)sc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933883
Phase Preclinical
Structure Type MOL
InChI Key ZWJKMJNCLYQSLQ-XYOKQWHBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
4.31
ALogP
3
HBA
1
HBD
52.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3S
MW 279.37
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.65

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