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Compound Detail

CHEMBL4096585

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[N-]=[N+]=NCCCCc1ccc(-c2ccc(-c3ccc(CCCCN=[N+]=[N-])s3)s2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096585
Phase Preclinical
Structure Type MOL
InChI Key HACAVAKIOQHHCX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
8.47
ALogP
5
HBA
0
HBD
97.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N6S3
MW 442.64
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.12

Literature References

PubMed DOI Target Context # Activities
28246043 10.1016/j.ejmech.2017.02.040 Unchecked 1
28246043 10.1016/j.ejmech.2017.02.040 MDCK 1

Data from ChEMBL 36 via Core Engine