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Compound Detail

CHEMBL4096674

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COC(=O)c1cc(O)cc2oc3cc(CO)ncc3c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096674
Phase Preclinical
Structure Type MOL
InChI Key JDZGBVCERSGMDB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

301.2
MW (Da)
1.33
ALogP
7
HBA
2
HBD
109.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO6
MW 301.25
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.76

Literature References

PubMed DOI Target Context # Activities
28119026 10.1016/j.bmcl.2017.01.029 HepG2 2
28119026 10.1016/j.bmcl.2017.01.029 MDA-MB-435 2
28119026 10.1016/j.bmcl.2017.01.029 HCT-116 2
28119026 10.1016/j.bmcl.2017.01.029 NCI-H460 2
28119026 10.1016/j.bmcl.2017.01.029 MCF-10A 2

Data from ChEMBL 36 via Core Engine