| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201088
Max Phase: Preclinical
Molecular Formula: C19H18BrF2N3O2S
Molecular Weight: 470.34
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1cccc(Br)c1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
Standard InChI: InChI=1S/C19H18BrF2N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2
Standard InChI Key: VHWKTGZGQBBYAT-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 6 (5-HT6) receptor 9749 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 470.34 | Molecular Weight (Monoisotopic): 469.0271 | AlogP: 3.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.34 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 3.73 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.56 |
References
| 1. Yi C, Chen K, Liang H, Wang Z, Wang T, Li K, Yu J, Sun J, Jin C.. (2022) Novel difluoromethylated 1-(phenylsulfonyl)-4-(piperazin-1-yl)-1H-indole derivatives as potent 5-HT6 receptor antagonist with AMDE-improving properties: Design, synthesis, and biological evaluation., 71 [PMID:35926324] [10.1016/j.bmc.2022.116950] |
Source
Source(1):