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Compound Detail

CHEMBL189050

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Cc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189050
Phase Preclinical
Structure Type MOL
InChI Key TWZULWIHTIHVRN-MVWRLGRASA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.00
ALogP
4
HBA
1
HBD
86.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25NO4S
MW 363.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.24

Literature References

PubMed DOI Target Context # Activities
16078843 10.1021/jm050066a MCF7 1
22455789 10.1016/j.bmc.2012.03.007 Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine