(E)-4-(3-(5-hydroxy-7-methoxy-2,2-dimethylchroman-6-yl)-3-oxoprop-1-enyl)phenyl 2-fluorobenzoate

ID: ALA4858244

PubChem CID: 164609886

Max Phase: Preclinical

Molecular Formula: C28H25FO6

Molecular Weight: 476.50

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(OC(=O)c3ccccc3F)cc1)CCC(C)(C)O2

Standard InChI:  InChI=1S/C28H25FO6/c1-28(2)15-14-20-23(35-28)16-24(33-3)25(26(20)31)22(30)13-10-17-8-11-18(12-9-17)34-27(32)19-6-4-5-7-21(19)29/h4-13,16,31H,14-15H2,1-3H3/b13-10+

Standard InChI Key:  UDXNZTOJHIBTKQ-JLHYYAGUSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4858244

    ---

Associated Targets(Human)

NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 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: 476.50Molecular Weight (Monoisotopic): 476.1635AlogP: 5.76#Rotatable Bonds: 6
Polar Surface Area: 82.06Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.48CX Basic pKa: CX LogP: 6.91CX LogD: 6.65
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.21Np Likeness Score: 0.38

References

1. Ajiaikebaier D, Li Z, Lin T, Sun X, Wang B, Li J..  (2021)  Synthesis of pyranochalcone derivatives and their inhibitory effect on NF-κB activation.,  42  [PMID:33862226] [10.1016/j.bmcl.2021.128042]

Source