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Compound Detail

CHEMBL2017168

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C=CCc1ccc(OC(=O)NCc2ccccc2)c(-c2ccc(OC)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017168
Phase Preclinical
Structure Type MOL
InChI Key VCVXWPYYXAANOC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
6.11
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO3
MW 413.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.10

Literature References

PubMed DOI Target Context # Activities
22494844 10.1016/j.bmc.2012.03.028 Prostaglandin G/H synthase 2 2
22494844 10.1016/j.bmc.2012.03.028 RAW264.7 2

Data from ChEMBL 36 via Core Engine