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Compound Detail

CHEMBL51618

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O=C(O)CCC/C=C\C[C@@H]1C2CCC(O2)C1c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51618
Phase Preclinical
Structure Type MOL
InChI Key JLGPVLXAGNEAGZ-ZSDIDLBESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.54
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO3
MW 301.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.96

Literature References

PubMed DOI Target Context # Activities
1829485 10.1021/jm00110a006 Thromboxane-A synthase 1
1829485 10.1021/jm00110a006 Homo sapiens 1

Data from ChEMBL 36 via Core Engine