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Compound Detail

CHEMBL244052

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COc1cc([C@@H]2c3cc4c(cc3C=C(C(=O)O)[C@H]2C(=O)O)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244052
Phase Preclinical
Structure Type MOL
InChI Key FRLULUWRIUCCJA-RTBURBONSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
2.76
ALogP
7
HBA
2
HBD
120.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20O9
MW 428.39
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.11

Literature References

PubMed DOI Target Context # Activities
17197187 10.1016/j.bmc.2006.12.008 P388 1
17197187 10.1016/j.bmc.2006.12.008 A549 1
17197187 10.1016/j.bmc.2006.12.008 HT-29 1
17197187 10.1016/j.bmc.2006.12.008 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine