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Compound Detail

CHEMBL4095847

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c1ccc(CC2CCN(CCn3nnnc3-c3cccc4ccccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095847
Phase Preclinical
Structure Type MOL
InChI Key TWUUROJCSNPHBL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
4.45
ALogP
5
HBA
0
HBD
46.8
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 C25H27N5
MW 397.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.21

Literature References

PubMed DOI Target Context # Activities
28807575 10.1016/j.bmc.2017.07.046 Sodium-dependent serotonin transporter 2
28807575 10.1016/j.bmc.2017.07.046 Sodium-dependent noradrenaline transporter 2
28807575 10.1016/j.bmc.2017.07.046 Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine