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Compound Detail

CHEMBL199077

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COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(OC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199077
Phase Preclinical
Structure Type MOL
InChI Key OIZQXQPFKPCWLD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
5.12
ALogP
7
HBA
1
HBD
67.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35NO6
MW 481.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.46

Literature References

PubMed DOI Target Context # Activities
16302814 10.1021/jm0580398 5-hydroxytryptamine receptor 1A 3
16302814 10.1021/jm0580398 PC-3 3
16302814 10.1021/jm0580398 Alpha-1A adrenergic receptor 2
16302814 10.1021/jm0580398 Alpha-1B adrenergic receptor 2
16302814 10.1021/jm0580398 Alpha-1D adrenergic receptor 2

Data from ChEMBL 36 via Core Engine