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Compound Detail

CHEMBL4250193

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COc1c(OC)c2oc(=O)c3cc4c(c5oc(=O)c(c1OC)c2c53)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4250193
Phase Preclinical
Structure Type MOL
InChI Key QQLURXJDJDJYQV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

372.3
MW (Da)
2.24
ALogP
9
HBA
0
HBD
106.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H12O9
MW 372.29
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness 1.41

Literature References

PubMed DOI Target Context # Activities
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-231 1
30057155 10.1016/j.bmc.2018.07.025 OVCAR-3 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-435 1
30057155 10.1016/j.bmc.2018.07.025 Transcription factor p65 1

Data from ChEMBL 36 via Core Engine