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Compound Detail

CHEMBL221355

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COC(=O)/C(C)=C1\CC[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5O)O[C@]13C(=O)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221355
Phase Preclinical
Structure Type MOL
InChI Key JBHZPBJGJUJNJO-JIMLYZQTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
1.25
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O8
MW 406.43
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.59

Literature References

PubMed DOI Target Context # Activities
17352465 10.1021/jm070003n Glycine receptor subunit alpha-1 2
17352465 10.1021/jm070003n Glycine receptor subunit alpha-2 1

Data from ChEMBL 36 via Core Engine