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Compound Detail

CHEMBL455318

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CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)cc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455318
Phase Preclinical
Structure Type MOL
InChI Key BCYVFMPPKQJVKU-LQFQNGICSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

640.8
MW (Da)
8.04
ALogP
6
HBA
0
HBD
59.1
PSA (Ų)
0.14
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 C42H44N2O4
MW 640.82
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness 0.28

Literature References

PubMed DOI Target Context # Activities
18783955 10.1016/j.bmc.2008.08.056 5-hydroxytryptamine receptor 1A 1
18783955 10.1016/j.bmc.2008.08.056 5-hydroxytryptamine receptor 2A 1
18783955 10.1016/j.bmc.2008.08.056 D(2) dopamine receptor 1
18783955 10.1016/j.bmc.2008.08.056 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine