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Compound Detail

CHEMBL422418

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[N-]=[N+]=Nc1ccc(OC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422418
Phase Preclinical
Structure Type MOL
InChI Key PYOUKOGVTYCAQX-JMNDOXIRSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.19
ALogP
7
HBA
5
HBD
176.2
PSA (Ų)
0.11
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3O7
MW 447.49
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.27

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
2909739 10.1021/jm00121a046 Prostaglandin F2-alpha receptor 1
2909739 10.1021/jm00121a046 Unchecked 1

Data from ChEMBL 36 via Core Engine