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Compound Detail

CHEMBL3621221

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COC[C@@]1(CCCCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621221
Phase Preclinical
Structure Type MOL
InChI Key ZKIYNWJCXRAJTI-IWIVTERYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

614.5
MW (Da)
5.70
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H39IO7
MW 614.52
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.04

Literature References

PubMed DOI Target Context # Activities
26330078 10.1016/j.bmcl.2015.06.092 Kappa-type opioid receptor 4
26330078 10.1016/j.bmcl.2015.06.092 Delta-type opioid receptor 2
26330078 10.1016/j.bmcl.2015.06.092 Mu-type opioid receptor 2

Data from ChEMBL 36 via Core Engine