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Compound Detail

CHEMBL367278

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CCN1CCS/C1=C\C=c1/s/c(=C\c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)n(CC)c1=O.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367278
Phase Preclinical
Structure Type MOL
InChI Key FXRQIWCOXWEUET-YUMROIODSA-N
Parent Compound CHEMBL1184762
Active Moiety CHEMBL1184762
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
3.58
ALogP
7
HBA
1
HBD
66.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28IN3O3S3
MW 665.64
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.53

Literature References

PubMed DOI Target Context # Activities
9438030 10.1021/jm970590k CX-1 1
9438030 10.1021/jm970590k KB 1

Data from ChEMBL 36 via Core Engine