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3-(3-(4-Bromo-1H-indol-1-yl)benzylthio)benzoic acid

ID: ALA3238420

PubChem CID: 90671789

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(-n3ccc4c(Br)cccc43)c2)c1

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

Standard InChI Key:  WKIRNTIQACZHBS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.8610   -8.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -9.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -9.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -9.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -8.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -7.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -8.2878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -7.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012   -7.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884   -6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820   -7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -7.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526   -8.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -8.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8148   -9.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -8.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062   -7.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -7.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -7.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -8.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -8.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -7.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -9.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -7.1388    0.0000 Br  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
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18 27  1  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: -1.31

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