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

ID: ALA3238421

PubChem CID: 53247262

Max Phase: Preclinical

Molecular Formula: C28H21NO2S

Molecular Weight: 435.55

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(SCc2cccc(-n3ccc4c(-c5ccccc5)cccc43)c2)c1

Standard InChI:  InChI=1S/C28H21NO2S/c30-28(31)22-10-5-12-24(18-22)32-19-20-7-4-11-23(17-20)29-16-15-26-25(13-6-14-27(26)29)21-8-2-1-3-9-21/h1-18H,19H2,(H,30,31)

Standard InChI Key:  XMNCCQCWYNLKNQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   18.8418   -8.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8407   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5555   -9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2720   -9.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2691   -8.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5537   -8.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272   -8.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4127   -8.4385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6981   -8.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9821   -8.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8694   -7.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0631   -7.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2847   -7.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7336   -8.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9894   -9.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7959   -9.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3462   -8.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0873   -7.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7016   -7.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9878   -6.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2724   -7.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2752   -8.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9896   -8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622   -8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8462   -8.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5654   -9.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5411   -7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3642   -7.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8177   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4476   -5.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6196   -5.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1698   -6.4844    0.0000 C   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
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 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: 435.55Molecular Weight (Monoisotopic): 435.1293AlogP: 7.29#Rotatable Bonds: 6
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: 7.51CX LogD: 4.32
Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.28Np Likeness Score: -1.03

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