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3,4-Dichloro-N-(3,5-dichloro-2-hydroxy-phenyl)-benzamide

ID: ALA57828

Cas Number: 212775-38-7

PubChem CID: 44300598

Max Phase: Preclinical

Molecular Formula: C13H7Cl4NO2

Molecular Weight: 351.02

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(Cl)cc(Cl)c1O)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C13H7Cl4NO2/c14-7-4-10(17)12(19)11(5-7)18-13(20)6-1-2-8(15)9(16)3-6/h1-5,19H,(H,18,20)

Standard InChI Key:  GUOOTFWELJKTQG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.1958    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    0.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.8708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    1.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.5833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.7833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.9292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  4  2  0
  6  2  1  0
  7  1  2  0
  8 11  2  0
  9 10  2  0
 10  6  1  0
 11  7  1  0
 12 15  2  0
 13  2  2  0
 14  6  2  0
 15 14  1  0
 16  5  1  0
 17  4  1  0
 18  9  1  0
 19 12  1  0
 20 11  1  0
  5  8  1  0
  9 12  1  0
M  END

Associated Targets(non-human)

spo0F KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F) (79 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecium (13803 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

Calculated Properties

Molecular Weight: 351.02Molecular Weight (Monoisotopic): 348.9231AlogP: 5.26#Rotatable Bonds: 2
Polar Surface Area: 49.33Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 6.76CX Basic pKa: CX LogP: 5.18CX LogD: 4.47
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.73Np Likeness Score: -1.34

References

1. Hlasta DJ, Demers JP, Foleno BD, Fraga-Spano SA, Guan J, Hilliard JJ, Macielag MJ, Ohemeng KA, Sheppard CM, Sui Z, Webb GC, Weidner-Wells MA, Werblood H, Barrett JF..  (1998)  Novel inhibitors of bacterial two-component systems with gram positive antibacterial activity: pharmacophore identification based on the screening hit closantel.,  (14): [PMID:9873460] [10.1016/s0960-894x(98)00326-6]

Source