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Compound Detail

CHEMBL3099448

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COc1cc2c(c(OC)c1OC)-c1cc3c(cc1/C=C(C(=O)O)\C(C(=O)O)=C/2)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099448
Phase Preclinical
Structure Type MOL
InChI Key YQDYKFDGWQFPQP-GLNYZVERSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
3.06
ALogP
7
HBA
2
HBD
120.8
PSA (Ų)
0.74
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 C22H18O9
MW 426.38
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.90

Literature References

PubMed DOI Target Context # Activities
24315191 10.1016/j.bmc.2013.11.018 Unchecked 1
24315191 10.1016/j.bmc.2013.11.018 NON-PROTEIN TARGET 1
24315191 10.1016/j.bmc.2013.11.018 KB 1
24315191 10.1016/j.bmc.2013.11.018 DU-145 1
24315191 10.1016/j.bmc.2013.11.018 A549 1

Data from ChEMBL 36 via Core Engine