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Compound Detail

CHEMBL499774

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CN(C(=O)/C=C/c1ccccc1C(F)(F)F)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499774
Phase Preclinical
Structure Type MOL
InChI Key REOIFDOFAWNTPH-JXLZLBNTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

554.6
MW (Da)
4.52
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33F3N2O4
MW 554.61
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.64

Literature References

PubMed DOI Target Context # Activities
18829333 10.1016/j.bmc.2008.09.011 Mus musculus 3
18829333 10.1016/j.bmc.2008.09.011 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine