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Compound Detail

CHEMBL1098855

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OC1(C(CN2CCNCC2)c2c[nH]c3ccccc23)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098855
Phase Preclinical
Structure Type MOL
InChI Key VUNYCPOWVGTRIS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
2.85
ALogP
3
HBA
3
HBD
51.3
PSA (Ų)
0.81
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 C20H29N3O
MW 327.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.03

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