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Compound Detail

CHEMBL3403591

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O=C(O)C1CNCCN1CCON=C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403591
Phase Preclinical
Structure Type MOL
InChI Key JDRGVBKIJNEWKF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
1.81
ALogP
5
HBA
2
HBD
74.2
PSA (Ų)
0.45
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 C20H23N3O3
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.39

Literature References

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

Data from ChEMBL 36 via Core Engine