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Compound Detail

CHEMBL1933889

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N#C/C(=C\c1ccc(-c2cccs2)s1)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933889
Phase Preclinical
Structure Type MOL
InChI Key JYPNUDRDQPAJCE-NTCAYCPXSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
6.09
ALogP
4
HBA
0
HBD
36.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12N2S2
MW 344.46
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.57

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