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Compound Detail

CHEMBL3403611

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Cc1ccsc1C(=CCCN1CCN(C(=N)N)CC(C(=O)O)C1)c1sccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403611
Phase Preclinical
Structure Type MOL
InChI Key ARKCDJOKMZAWQK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
3.46
ALogP
5
HBA
3
HBD
93.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N4O2S2
MW 432.62
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.62

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