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Compound Detail

CHEMBL1933890

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Cn1c(/C(C#N)=C/c2ccc(-c3cccs3)s2)[n+](C)c2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933890
Phase Preclinical
Structure Type MOL
InChI Key UIBXTGCNDSLOKS-UNGNXWFZSA-M
Parent Compound CHEMBL1962430
Active Moiety CHEMBL1962430
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.86
ALogP
4
HBA
0
HBD
32.6
PSA (Ų)
0.38
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 C20H16IN3S2
MW 489.41
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.24

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