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Compound Detail

CHEMBL3403582

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CCOC(=O)[C@H]1CCCC[C@H]1N(C)CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403582
Phase Preclinical
Structure Type MOL
InChI Key LKFZQQPVUYHFIA-XZOQPEGZSA-N
0
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

531.5
MW (Da)
6.88
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31F6NO3
MW 531.54
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.54

Activity Summary

IC50 8 meas.

Literature References

PubMed DOI Target Context # Activities
25882526 10.1016/j.bmc.2015.03.060 Sodium- and chloride-dependent GABA transporter 1 2
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 2 2
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 3 2
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 4 2

Data from ChEMBL 36 via Core Engine