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3-(3-(5-Bromo-1H-indol-1-yl)benzylthio)benzoic acid

ID: ALA3238419

PubChem CID: 90671788

Max Phase: Preclinical

Molecular Formula: C22H16BrNO2S

Molecular Weight: 438.35

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(SCc2cccc(-n3ccc4cc(Br)ccc43)c2)c1

Standard InChI:  InChI=1S/C22H16BrNO2S/c23-18-7-8-21-16(12-18)9-10-24(21)19-5-1-3-15(11-19)14-27-20-6-2-4-17(13-20)22(25)26/h1-13H,14H2,(H,25,26)

Standard InChI Key:  ZYAMFCTVRQWWEE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   33.5674   -5.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5663   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2811   -6.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9977   -5.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9948   -5.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2793   -4.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8528   -4.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1384   -5.0465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.4238   -4.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7077   -4.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5950   -3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7887   -3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0103   -4.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4592   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7150   -5.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0718   -5.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8130   -4.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8798   -5.4594    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   31.4273   -3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7135   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9981   -3.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0009   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7154   -5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2880   -5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5719   -4.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2911   -5.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 14  1  0
 13 11  1  0
 11 12  2  0
 12 10  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  9  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END

Associated Targets(Human)

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 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: 438.35Molecular Weight (Monoisotopic): 437.0085AlogP: 6.38#Rotatable Bonds: 5
Polar Surface Area: 42.23Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.95CX Basic pKa: CX LogP: 6.63CX LogD: 3.44
Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.37Np Likeness Score: -1.39

References

1. Kashyap S, Sandler J, Peters U, Martinez EJ, Kapoor TM..  (2014)  Using 'biased-privileged' scaffolds to identify lysine methyltransferase inhibitors.,  22  (7): [PMID:24650704] [10.1016/j.bmc.2014.02.024]
2. Barsyte-Lovejoy, Dalia D and 32 more authors.  2014-09-02  (R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells.  [PMID:25136132]
3. Kaniskan, H Ümit; Konze, Kyle D and Jin, Jian.  2015-02-26  Selective inhibitors of protein methyltransferases.  [PMID:25406853]
4. Takemoto, Yasushi Y and 16 more authors.  2016-04-28  Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription.  [PMID:27088648]
5. Min, Wenjian and 10 more authors.  2020-04-01  Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7.  [PMID:32088124]

Source