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Compound Detail

CHEMBL4539793

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Cc1ccc(C(c2ccc(C)cc2)[S+]([O-])Cc2csc(C3CC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539793
Phase Preclinical
Structure Type MOL
InChI Key RTJNCQMAOBYAFZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.6
MW (Da)
5.68
ALogP
3
HBA
0
HBD
36.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NOS2
MW 381.57
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.70

Literature References

PubMed DOI Target Context # Activities
31841637 10.1021/acs.jmedchem.9b01938 Sodium-dependent dopamine transporter 1
31841637 10.1021/acs.jmedchem.9b01938 Sodium-dependent noradrenaline transporter 1
31841637 10.1021/acs.jmedchem.9b01938 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine