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Compound Detail

CHEMBL1780185

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CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1780185
Phase Preclinical
Structure Type MOL
InChI Key QXGDTPBHDMFVCC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
6.63
ALogP
5
HBA
0
HBD
44.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36O4S
MW 456.65
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.69

Literature References

PubMed DOI Target Context # Activities
21570310 10.1016/j.bmc.2011.04.034 Polyunsaturated fatty acid 5-lipoxygenase 4
21570310 10.1016/j.bmc.2011.04.034 A549 1
21570310 10.1016/j.bmc.2011.04.034 Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine