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Compound Detail

CHEMBL476948

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COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476948
Phase Preclinical
Structure Type MOL
InChI Key GGQQGJOPMGVPKN-WZENJKSDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
4.41
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F3N2O2
MW 406.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.03

Literature References

PubMed DOI Target Context # Activities
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
18640044 10.1016/j.bmc.2008.06.047 Mustela putorius furo 1

Data from ChEMBL 36 via Core Engine