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Compound Detail

CHEMBL4076360

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CC1(C)C=Cc2cc(CN(C3CCC3)S(=O)(=O)c3ccc(Br)cc3)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076360
Phase Preclinical
Structure Type MOL
InChI Key ZPJWJOACUAYMDG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
5.38
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24BrNO3S
MW 462.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.25

Literature References

PubMed DOI Target Context # Activities
28285917 10.1016/j.bmcl.2017.02.073 Unchecked 1

Data from ChEMBL 36 via Core Engine