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Compound Detail

CHEMBL3349986

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COC(=O)[C@@H]1C[C@H](OC(=O)CNC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3349986
Phase Preclinical
Structure Type MOL
InChI Key FXDUHLZFDZUGKX-GEJGOZOKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.5
MW (Da)
2.12
ALogP
9
HBA
1
HBD
138.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31NO9
MW 489.52
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 2.29

Literature References

PubMed DOI Target Context # Activities
15869877 10.1016/j.bmcl.2005.03.113 Kappa-type opioid receptor 3

Data from ChEMBL 36 via Core Engine