1-((1,3,6,7-Tetramethoxyxanthone-4-yl)-sulfonyl)-3-carbethoxy-piperidine

ID: ALA1098394

PubChem CID: 46887486

Max Phase: Preclinical

Molecular Formula: C25H29NO10S

Molecular Weight: 535.57

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCCN(S(=O)(=O)c2c(OC)cc(OC)c3c(=O)c4cc(OC)c(OC)cc4oc23)C1

Standard InChI:  InChI=1S/C25H29NO10S/c1-6-35-25(28)14-8-7-9-26(13-14)37(29,30)24-20(34-5)12-19(33-4)21-22(27)15-10-17(31-2)18(32-3)11-16(15)36-23(21)24/h10-12,14H,6-9,13H2,1-5H3

Standard InChI Key:  REOIEVJDEBIRCI-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

SOAT1 Tchem Acyl coenzyme A:cholesterol acyltransferase 1 (857 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 535.57Molecular Weight (Monoisotopic): 535.1512AlogP: 2.94#Rotatable Bonds: 8
Polar Surface Area: 130.81Molecular Species: NEUTRALHBA: 10HBD:
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 2.11CX LogD: 2.11
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.31Np Likeness Score: -0.28

References

1. Hu H, Liao H, Zhang J, Wu W, Yan J, Yan Y, Zhao Q, Zou Y, Chai X, Yu S, Wu Q..  (2010)  First identification of xanthone sulfonamides as potent acyl-CoA:cholesterol acyltransferase (ACAT) inhibitors.,  20  (10): [PMID:20403694] [10.1016/j.bmcl.2010.03.101]

Source