3-((trifluoromethyl)selanyl)propyl 2-((2,3-dimethylphenyl)amino)benzoate

ID: ALA4860870

PubChem CID: 164614751

Max Phase: Preclinical

Molecular Formula: C21H24F3NO2Se

Molecular Weight: 458.38

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2ccccc2C(C)C(=O)OCCC[Se]C(F)(F)F)c1C

Standard InChI:  InChI=1S/C21H24F3NO2Se/c1-14-8-6-11-18(15(14)2)25-19-10-5-4-9-17(19)16(3)20(26)27-12-7-13-28-21(22,23)24/h4-6,8-11,16,25H,7,12-13H2,1-3H3

Standard InChI Key:  VFNXYKIVQJVRGQ-UHFFFAOYSA-N

Molfile:  

 
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    9.6412  -13.8075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5433  -13.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483  -12.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373  -11.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244  -12.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8387  -13.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552  -14.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866  -13.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8102  -13.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5221  -13.5084    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    4.2614  -11.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640  -11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787  -10.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -9.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -9.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557  -10.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -9.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339  -12.2744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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M  END

Alternative Forms

  1. Parent:

    ALA4860870

    ---

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: 458.38Molecular Weight (Monoisotopic): 459.0924AlogP: #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