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Compound Detail

CHEMBL58566

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O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58566
Phase Preclinical
Structure Type MOL
InChI Key WAVNYDQCLSMZEP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
4.67
ALogP
6
HBA
1
HBD
78.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28F3N5O2S
MW 555.63
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.50

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80539-4 Sigma non-opioid intracellular receptor 1 1
- 10.1016/S0960-894X(01)80539-4 5-hydroxytryptamine receptor 1A 1
- 10.1016/S0960-894X(01)80539-4 5-hydroxytryptamine receptor 2A 1
- 10.1016/S0960-894X(01)80539-4 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine