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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) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 438.35Molecular Weight (Monoisotopic): 437.0085AlogP: 6.38#Rotatable Bonds: 5Polar Surface Area: 42.23Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.95CX Basic pKa: ┄CX LogP: 6.63CX LogD: 3.44Aromatic 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 ]