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Compound Detail

CHEMBL4455798

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COc1ccccc1N1CCN(CCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455798
Phase Preclinical
Structure Type MOL
InChI Key PMWATBVZJCKXLV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
3.68
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N6O
MW 454.58
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.52

Literature References

PubMed DOI Target Context # Activities
27647372 10.1016/j.bmc.2016.09.005 Sodium-dependent dopamine transporter 1
27647372 10.1016/j.bmc.2016.09.005 Sodium-dependent serotonin transporter 1
27647372 10.1016/j.bmc.2016.09.005 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine