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Compound Detail

CHEMBL4089441

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COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H](O)CCC[C@]21CO[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089441
Phase Preclinical
Structure Type MOL
InChI Key SZJNEUSFELGHPV-LNLFQRSKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.37
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27NO5
MW 349.43
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.27

Literature References

PubMed DOI Target Context # Activities
28011223 10.1016/j.bmcl.2016.12.032 SK-OV-3 1
28011223 10.1016/j.bmcl.2016.12.032 PC-3 1
28011223 10.1016/j.bmcl.2016.12.032 A549 1
29153424 10.1016/j.bmcl.2017.11.014 Staphylococcus aureus 1
29153424 10.1016/j.bmcl.2017.11.014 Bacillus subtilis 1
29153424 10.1016/j.bmcl.2017.11.014 Escherichia coli 1
29153424 10.1016/j.bmcl.2017.11.014 Pseudomonas fluorescens 1

Data from ChEMBL 36 via Core Engine