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Compound Detail

CHEMBL2017899

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COc1cc(C2/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017899
Phase Preclinical
Structure Type MOL
InChI Key ZZXHWIQXISWQOJ-XYGWBWBKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

582.6
MW (Da)
6.73
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H34O8
MW 582.65
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness 0.14

Literature References

PubMed DOI Target Context # Activities
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
22472045 10.1016/j.bmc.2012.02.057 THP-1 1

Data from ChEMBL 36 via Core Engine