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Compound Detail

CHEMBL68549

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[O-][S+]1c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68549
Phase Preclinical
Structure Type MOL
InChI Key QFAOUVIEXOWBQC-LLTRGDNRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.95
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO5S
MW 479.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.01

Literature References

PubMed DOI Target Context # Activities
15084115 10.1021/jm034243o Estrogen receptor 1
15084115 10.1021/jm034243o Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine