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Compound Detail

CHEMBL468162

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COc1ccc(C(OC)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468162
Phase Preclinical
Structure Type MOL
InChI Key PLNKPZJIUDXZNC-WZENJKSDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.53
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27F3N2O2
MW 408.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.30

Literature References

PubMed DOI Target Context # Activities
18640044 10.1016/j.bmc.2008.06.047 Mustela putorius furo 2
18640044 10.1016/j.bmc.2008.06.047 Substance-P receptor 1
18640044 10.1016/j.bmc.2008.06.047 Cytochrome P450 2D6 1
18640044 10.1016/j.bmc.2008.06.047 Gerbillinae 1

Data from ChEMBL 36 via Core Engine