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Compound Detail

CHEMBL196097

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CC(=O)O[C@H]1C[C@@H](C(=O)NC(Cc2c[nH]cn2)C(=O)OCc2ccccc2)[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 CHEMBL196097
Phase Preclinical
Structure Type MOL
InChI Key BHUGIDDSHPXNIZ-NZYPNPRSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

645.7
MW (Da)
4.02
ALogP
10
HBA
2
HBD
166.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H39N3O9
MW 645.71
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness 1.69

Literature References

PubMed DOI Target Context # Activities
16051487 10.1016/j.bmcl.2005.06.092 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine