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Compound Detail

CHEMBL523093

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CC(=O)Nc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523093
Phase Preclinical
Structure Type MOL
InChI Key VCGPPQOREQXTHA-QBDBJEPASA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
3.34
ALogP
6
HBA
2
HBD
95.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N3O5
MW 517.63
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.74

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