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Compound Detail

CHEMBL4170405

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C=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170405
Phase Preclinical
Structure Type MOL
InChI Key ZLWMXKXCYUUHDB-COLVAYQJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
1.77
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.07

Literature References

PubMed DOI Target Context # Activities
29786436 10.1021/acs.jnatprod.8b00015 ACHN 1
29786436 10.1021/acs.jnatprod.8b00015 786-0 1
29786436 10.1021/acs.jnatprod.8b00015 OS-RC-2 1
29786436 10.1021/acs.jnatprod.8b00015 HepG2 1
29786436 10.1021/acs.jnatprod.8b00015 SGC-7901 1
29786436 10.1021/acs.jnatprod.8b00015 Escherichia coli 1
29786436 10.1021/acs.jnatprod.8b00015 Staphylococcus aureus 1
29786436 10.1021/acs.jnatprod.8b00015 Erysipelothrix rhusiopathiae 1
29786436 10.1021/acs.jnatprod.8b00015 Pasteurella multocida 1

Data from ChEMBL 36 via Core Engine