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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) 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: 435.55Molecular Weight (Monoisotopic): 435.1293AlogP: 7.29#Rotatable Bonds: 6Polar 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: 7.51CX LogD: 4.32Aromatic 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 ]