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Compound Detail

CHEMBL64186

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COc1cc(C2C(OC(C)=O)C(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64186
Phase Preclinical
Structure Type MOL
InChI Key WHWGELPZKOQGRZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
2.46
ALogP
8
HBA
0
HBD
92.8
PSA (Ų)
0.52
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 C21H21NO8
MW 415.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.30

Literature References

PubMed DOI Target Context # Activities
15080975 10.1016/j.bmcl.2004.02.050 IMR-32 2
15080975 10.1016/j.bmcl.2004.02.050 CHO-K1 1
15080975 10.1016/j.bmcl.2004.02.050 ACHN 1
15080975 10.1016/j.bmcl.2004.02.050 DU-145 1
15080975 10.1016/j.bmcl.2004.02.050 NCI-H460 1
15080975 10.1016/j.bmcl.2004.02.050 MCF7 1
15080975 10.1016/j.bmcl.2004.02.050 HCT-116 1
15080975 10.1016/j.bmcl.2004.02.050 T98G 1
15080975 10.1016/j.bmcl.2004.02.050 HeLa 1
15080975 10.1016/j.bmcl.2004.02.050 CFPAC-1 1
15080975 10.1016/j.bmcl.2004.02.050 DLD-1 1
15080975 10.1016/j.bmcl.2004.02.050 AR-42J cell line 1
15080975 10.1016/j.bmcl.2004.02.050 MOLT-4 1

Data from ChEMBL 36 via Core Engine