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Compound Detail

CHEMBL2018040

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COc1cc(C2/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018040
Phase Preclinical
Structure Type MOL
InChI Key JJKBEYATFPUMEL-WQRHYEAKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
5.06
ALogP
9
HBA
0
HBD
115.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO9
MW 521.52
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.04

Literature References

PubMed DOI Target Context # Activities
22472045 10.1016/j.bmc.2012.02.057 THP-1 1
22472045 10.1016/j.bmc.2012.02.057 A549 1
22472045 10.1016/j.bmc.2012.02.057 Unchecked 1
22472045 10.1016/j.bmc.2012.02.057 MCF7 1
22472045 10.1016/j.bmc.2012.02.057 HCT-116 1

Data from ChEMBL 36 via Core Engine