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TCMDC-139752

ID: ALA546823

PubChem CID: 10303625

Max Phase: Preclinical

Molecular Formula: C20H13Br2F3N2O3S

Molecular Weight: 578.20

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: TCMDC-139752 | TCMDC-139752 | TCMDC-139752|CHEMBL546823|SCHEMBL7627121|WQZXEQMWHCKBCL-UHFFFAOYSA-N|5-bromo-N-(4-bromophenyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzamide

Canonical SMILES:  O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C20H13Br2F3N2O3S/c21-13-3-6-15(7-4-13)26-19(28)17-11-14(22)5-10-18(17)27-31(29,30)16-8-1-12(2-9-16)20(23,24)25/h1-11,27H,(H,26,28)

Standard InChI Key:  WQZXEQMWHCKBCL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   11.1710   -3.3890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035   -3.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8009   -4.7540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060   -3.0190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4360   -4.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4360   -5.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685   -5.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010   -5.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010   -4.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685   -3.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -5.8904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -5.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -6.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704   -6.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036   -5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -4.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -4.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -4.3904    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -5.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -7.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -7.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -7.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -8.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800   -9.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830  -10.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213  -10.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287  -11.8980    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2479  -10.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -9.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5 10  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 21  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 31  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
M  END

Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC2A1 Tchem Glucose transporter (14755 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ht1 Hexose transporter 1 (14071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LmGT2 Glucose transporter (14035 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

Biocomponents

Calculated Properties

Molecular Weight: 578.20Molecular Weight (Monoisotopic): 575.8966AlogP: 6.28#Rotatable Bonds: 5
Polar Surface Area: 75.27Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.10CX Basic pKa: CX LogP: 5.97CX LogD: 5.58
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.37Np Likeness Score: -1.87

References

1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]
2. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]