tert-butyl 2-(4-((1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl)-2-(trifluoromethyl)phenoxy)acetate

ID: ALA4861528

PubChem CID: 164615861

Max Phase: Preclinical

Molecular Formula: C27H27F3O7

Molecular Weight: 520.50

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC(=O)OC(C)(C)C)c(C(F)(F)F)c2)ccc1O

Standard InChI:  InChI=1S/C27H27F3O7/c1-26(2,3)37-25(34)16-36-23-12-8-17(13-21(23)27(28,29)30)5-9-19(31)15-20(32)10-6-18-7-11-22(33)24(14-18)35-4/h5-14,33H,15-16H2,1-4H3/b9-5+,10-6+

Standard InChI Key:  LFQWAUFBBMJFBL-NXZHAISVSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4861528

    ---

Associated Targets(non-human)

N2a (708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 520.50Molecular Weight (Monoisotopic): 520.1709AlogP: 5.40#Rotatable Bonds: 10
Polar Surface Area: 99.13Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.28CX Basic pKa: CX LogP: 5.98CX LogD: 5.98
Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.25Np Likeness Score: 0.00

References

1. Yudi Utomo R, Asawa Y, Okada S, Ban HS, Yoshimori A, Bajorath J, Nakamura H..  (2021)  Development of curcumin-based amyloid β aggregation inhibitors for Alzheimer's disease using the SAR matrix approach.,  46  [PMID:34391121] [10.1016/j.bmc.2021.116357]

Source