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Compound Detail

CHEMBL193401

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COc1cc(OC)c2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193401
Phase Preclinical
Structure Type MOL
InChI Key OOOYXQTXWCAQLS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
2.66
ALogP
8
HBA
1
HBD
105.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O6
MW 382.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.19

Literature References

PubMed DOI Target Context # Activities
16143530 10.1016/j.bmcl.2005.07.066 T47D 3
16143530 10.1016/j.bmcl.2005.07.066 NCI-H1299 3

Data from ChEMBL 36 via Core Engine