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Compound Detail

CHEMBL521161

PARGUESTEROL A
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C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521161
Name PARGUESTEROL A
Phase Preclinical
Structure Type MOL
InChI Key ZGCGMYXRXTYHNJ-RVHZRYLBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.7
MW (Da)
6.73
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H44O2
MW 412.66
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.73

Literature References

PubMed DOI Target Context # Activities
18818073 10.1016/j.bmcl.2008.09.029 Mycobacterium tuberculosis 8
18818073 10.1016/j.bmcl.2008.09.029 Vero 1
18818073 10.1016/j.bmcl.2008.09.029 Unchecked 1
22280816 10.1016/j.ejmech.2011.12.029 Unchecked 1
22280816 10.1016/j.ejmech.2011.12.029 Vero 1
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 1
30685527 10.1016/j.ejmech.2019.01.026 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine