3-((trifluoromethyl)selanyl)propyl 2-(2-fluoro-[1,1'-biphenyl]-4-yl)propanoate

ID: ALA4878200

PubChem CID: 164627763

Max Phase: Preclinical

Molecular Formula: C19H18F4O2Se

Molecular Weight: 433.30

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C(=O)OCCC[Se]C(F)(F)F)c1ccc(-c2ccccc2)c(F)c1

Standard InChI:  InChI=1S/C19H18F4O2Se/c1-13(18(24)25-10-5-11-26-19(21,22)23)15-8-9-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3

Standard InChI Key:  ZFUBHIRVAMGYKZ-UHFFFAOYSA-N

Molfile:  

 
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   11.1795   -3.6462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5943   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0047   -3.6437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -4.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070   -4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224   -4.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070   -3.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760   -4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811   -3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664   -3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -4.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379   -4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533   -4.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1646   -4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -4.7746    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   12.3059   -4.7764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -4.7804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0
 12 26  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4878200

    ---

Associated Targets(Human)

Caco-2 (12174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BGC-823 (3035 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 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: 433.30Molecular Weight (Monoisotopic): 434.0408AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. He X, Nie Y, Zhong M, Li S, Li X, Guo Y, Liu Z, Gao Y, Ding F, Wen D, Zhang Y..  (2021)  New organoselenides (NSAIDs-Se derivatives) as potential anticancer agents: Synthesis, biological evaluation and in silico calculations.,  218  [PMID:33799070] [10.1016/j.ejmech.2021.113384]

Source