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4-(3-(5-Bromo-1H-indol-1-yl)benzylthio)butanoic acid ID: ALA3238418
PubChem CID: 90671787
Max Phase: Preclinical
Molecular Formula: C19H18BrNO2S
Molecular Weight: 404.33
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CCCSCc1cccc(-n2ccc3cc(Br)ccc32)c1
Standard InChI: InChI=1S/C19H18BrNO2S/c20-16-6-7-18-15(12-16)8-9-21(18)17-4-1-3-14(11-17)13-24-10-2-5-19(22)23/h1,3-4,6-9,11-12H,2,5,10,13H2,(H,22,23)
Standard InChI Key: CCCMYKCWZHZMGC-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
6.6024 -8.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3042 -8.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2862 -7.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9891 -6.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6192 -9.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8907 -8.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9762 -6.1730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6963 -5.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3865 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1105 -5.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8007 -6.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7748 -7.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0548 -7.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3606 -7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5247 -5.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6367 -5.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4427 -4.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8275 -5.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6180 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8439 -6.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2794 -7.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4850 -7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2590 -6.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6383 -6.8311 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
1 5 2 0
1 6 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
9 14 2 0
7 8 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
15 23 1 0
18 23 2 0
20 24 1 0
11 15 1 0
4 7 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: 404.33Molecular Weight (Monoisotopic): 403.0242AlogP: 5.49#Rotatable Bonds: 7Polar Surface Area: 42.23Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.53CX Basic pKa: ┄CX LogP: 5.49CX LogD: 2.71Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.53Np Likeness Score: -1.33
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 ]