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Compound Detail

CHEMBL4242062

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O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4242062
Phase Preclinical
Structure Type MOL
InChI Key LUVMAYRSSOBTRV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.2
MW (Da)
5.24
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21Cl4N3O
MW 461.22
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.70

Literature References

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

Data from ChEMBL 36 via Core Engine