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Compound Detail

CHEMBL3331337

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COc1ccc2c(c1)oc(=O)c1c(C)nn(-c3cc(C)ccc3C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331337
Phase Preclinical
Structure Type MOL
InChI Key PKJAAPUAEUSNLR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.07
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O3
MW 334.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.96

Literature References

PubMed DOI Target Context # Activities
25219899 10.1016/j.bmcl.2014.08.050 Prostaglandin G/H synthase 2 2
25219899 10.1016/j.bmcl.2014.08.050 Prostaglandin G/H synthase 1 2
25219899 10.1016/j.bmcl.2014.08.050 Unchecked 1

Data from ChEMBL 36 via Core Engine