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Compound Detail

CHEMBL95981

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COc1ccccc1OCCN(C)CCCN1CCCSc2c1cnn(C)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95981
Phase Preclinical
Structure Type MOL
InChI Key WEZRQNRGEWUYOR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
2.49
ALogP
8
HBA
0
HBD
59.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O3S
MW 418.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.46

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10089-0 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine