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Compound Detail

CHEMBL2442166

7-OXOCHOLESTERYL ACETATE
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CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442166
Name 7-OXOCHOLESTERYL ACETATE
Phase Preclinical
Structure Type MOL
InChI Key PMBSWZWCNKVWLV-OLVLZXMISA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.7
MW (Da)
7.14
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.41
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 C29H46O3
MW 442.68
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 2.44

Literature References

PubMed DOI Target Context # Activities
24084159 10.1016/j.bmcl.2013.09.013 Vero 1
24084159 10.1016/j.bmcl.2013.09.013 Mycobacterium tuberculosis 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1

Data from ChEMBL 36 via Core Engine