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Compound Detail

CHEMBL99391

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COCCc1ccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99391
Phase Preclinical
Structure Type MOL
InChI Key BLVNRIFTKIDVAZ-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
1.81
ALogP
7
HBA
2
HBD
91.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N3O5S
MW 463.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.37

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
1976812 10.1021/jm00172a033 Canis familiaris 5
1976812 10.1021/jm00172a033 Adrenergic receptor beta 1
1976812 10.1021/jm00172a033 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine