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Compound Detail

CHEMBL458819

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CCCCCC(=O)S[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458819
Phase Preclinical
Structure Type MOL
InChI Key SWXTVCRTKVUDRB-HUQAVDGPSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
4.17
ALogP
6
HBA
2
HBD
70.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35NO4S
MW 457.64
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.18

Literature References

PubMed DOI Target Context # Activities
18829333 10.1016/j.bmc.2008.09.011 Kappa-type opioid receptor 1
18829333 10.1016/j.bmc.2008.09.011 Mus musculus 1

Data from ChEMBL 36 via Core Engine