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Compound Detail

CHEMBL3398497

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N[C@H](C(=O)O)[C@H]1CCCN1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3398497
Phase Preclinical
Structure Type MOL
InChI Key FEIMKNJJGJMGLD-JBUOLDKXSA-N
Parent Compound CHEMBL3546750
Active Moiety CHEMBL3546750
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

144.2
MW (Da)
-0.85
ALogP
3
HBA
3
HBD
75.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H13F3N2O4
MW 258.20
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 1.28

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
25698617 10.1016/j.bmc.2015.01.035 Sodium- and chloride-dependent GABA transporter 1 1
25698617 10.1016/j.bmc.2015.01.035 GABA transporter 2 1
25698617 10.1016/j.bmc.2015.01.035 GABA transporter 3 1
25698617 10.1016/j.bmc.2015.01.035 GABA transporter 4 1

Data from ChEMBL 36 via Core Engine