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Compound Detail

CHEMBL1086388

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Oc1ccc2c(c1)O[C@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086388
Phase Preclinical
Structure Type MOL
InChI Key IYLBPELTTFJGJQ-GDLZYMKVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
5.35
ALogP
7
HBA
2
HBD
71.4
PSA (Ų)
0.49
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29NO5S
MW 503.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.15

Literature References

PubMed DOI Target Context # Activities
19366247 10.1021/jm900146e Estrogen receptor 5
19366247 10.1021/jm900146e Rattus norvegicus 2
19366247 10.1021/jm900146e Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine