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Compound Detail

CHEMBL4069947

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

Basic Information

ChEMBL ID CHEMBL4069947
Phase Preclinical
Structure Type MOL
InChI Key MEHLZSHQXVLALI-LPHOPBHVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.58
ALogP
5
HBA
0
HBD
78.7
PSA (Ų)
0.60
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 C19H25NO5
MW 347.41
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.00

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