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Compound Detail

CHEMBL89756

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COC(=O)C1=C(c2ccccc2)CC2[C@@H](O)CC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89756
Phase Preclinical
Structure Type MOL
InChI Key UCMSEZDYTMJIBW-RUXDESIVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
1.45
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO3
MW 273.33
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.82

Literature References

PubMed DOI Target Context # Activities
11472216 10.1021/jm0101242 Sodium-dependent dopamine transporter 1
11472216 10.1021/jm0101242 Sodium-dependent serotonin transporter 1
11472216 10.1021/jm0101242 Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine