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Compound Detail

CHEMBL539006

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CN1C2CCC1CC(OC(=O)n1c(=O)[nH]c3cc(C(F)(F)F)ccc31)C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539006
Phase Preclinical
Structure Type MOL
InChI Key HARQRKHTWIUKBJ-UHFFFAOYSA-N
Parent Compound CHEMBL1189562
Active Moiety CHEMBL1189562
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.3
MW (Da)
2.96
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19ClF3N3O3
MW 405.80
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.32

Literature References

PubMed DOI Target Context # Activities
1695682 10.1021/jm00170a009 Serotonin 3 (5-HT3) receptor 1
1695682 10.1021/jm00170a009 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine