PROBUCOL

Search structure
Trade Names:
Synonyms:
Status: Approved (1977)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C10AX02
UNII: P3CTH044XJ

Structure
InChI Key FYPMFJGVHOHGLL-UHFFFAOYSA-N
Smile CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H48O2S2
Molecular Weight 516.86
AlogP 9.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR ATP-binding cassette sub-family A member 1 inhibitor PubMed
Primary Target
ABCA1
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 14000 - - 27-37
Enzyme Transferase
- - - - 29
Epigenetic regulator Eraser Histone deacetylase HDAC class III
- 1600 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 102

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hyperlipidemias 3 D006949 ClinicalTrials
Diabetic Nephropathies 2 D003928 ClinicalTrials
Peripheral Arterial Disease 2 D058729 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 23288-49-5
ChEBI 8427
ChEMBL CHEMBL608
DrugBank DB01599
DrugCentral 2269
EPA CompTox DTXSID2045440
FDA SRS P3CTH044XJ
Human Metabolome Database HMDB0015537
Guide to Pharmacology 7277
KEGG C07373
PharmGKB PA451107
PubChem 4912
SureChEMBL SCHEMBL4150
ZINC ZINC000001530755
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