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Compound Detail

CHEMBL95795

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CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95795
Phase Preclinical
Structure Type MOL
InChI Key CYYAITLITMEMCC-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
1.58
ALogP
7
HBA
3
HBD
111.2
PSA (Ų)
0.52
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 C22H30N4O5S
MW 462.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.58

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
1976812 10.1021/jm00172a033 Canis familiaris 2
1976812 10.1021/jm00172a033 Adrenergic receptor beta 1

Data from ChEMBL 36 via Core Engine