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Compound Detail

CHEMBL1097660

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OC1(C(CN2CCNCC2)c2cnc3ccccc3c2)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097660
Phase Preclinical
Structure Type MOL
InChI Key MGCWVDDXPPKNQT-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
2.92
ALogP
4
HBA
2
HBD
48.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O
MW 339.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.38

Literature References

PubMed DOI Target Context # Activities
20378347 10.1016/j.bmcl.2010.03.059 Sodium-dependent noradrenaline transporter 2
20378347 10.1016/j.bmcl.2010.03.059 Sodium-dependent dopamine transporter 1
20378347 10.1016/j.bmcl.2010.03.059 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine