| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266459
Max Phase: Preclinical
Molecular Formula: C19H15NO4S
Molecular Weight: 353.40
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C19H15NO4S/c21-19(22)17-8-4-5-9-18(17)20-25(23,24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,20H,(H,21,22)
Standard InChI Key: UIPSQRPSCHKDLJ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific histone demethylase 1 3916 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: 353.40 | Molecular Weight (Monoisotopic): 353.0722 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.09 |
References
| 1. Mills CM, Turner J, Piña IC, Garrabrant KA, Geerts D, Bachmann AS, Peterson YK, Woster PM.. (2022) Synthesis and evaluation of small molecule inhibitors of LSD1 for use against MYCN-expressing neuroblastoma., 244 [PMID:36223680] [10.1016/j.ejmech.2022.114818] |
Source
Source(1):