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Compound Detail

CHEMBL4237739

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O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4237739
Phase Preclinical
Structure Type MOL
InChI Key LAKQIQWNNDIGLI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
1.97
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.66
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 C21H24N6O
MW 376.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.77

Literature References

PubMed DOI Target Context # Activities
30007567 10.1016/j.bmc.2018.06.043 Sodium-dependent serotonin transporter 1
30007567 10.1016/j.bmc.2018.06.043 Sodium-dependent dopamine transporter 1
30007567 10.1016/j.bmc.2018.06.043 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine