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Compound Detail

CHEMBL3403610

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

Basic Information

ChEMBL ID CHEMBL3403610
Phase Preclinical
Structure Type MOL
InChI Key VZWZWKXEDAVKSO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
3.56
ALogP
6
HBA
2
HBD
64.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N2O3S2
MW 434.63
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.50

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