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Compound Detail

CHEMBL237240

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C[S+](CCCOc1ccccc1)CCC(O)(P(=O)([O-])O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237240
Phase Preclinical
Structure Type MOL
InChI Key XTBVLAJXWADHHA-UHFFFAOYSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
0.46
ALogP
5
HBA
4
HBD
147.3
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H22O8P2S
MW 400.33
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.02

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
17963374 10.1021/jm700991k NCI-H460 1
17963374 10.1021/jm700991k MCF7 1
17963374 10.1021/jm700991k SF-268 1

Data from ChEMBL 36 via Core Engine