| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267591
Max Phase: Preclinical
Molecular Formula: C20H16FNO5S
Molecular Weight: 401.42
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(S(=O)(=O)Nc3cc(F)ccc3C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C20H16FNO5S/c1-27-16-7-2-13(3-8-16)14-4-9-17(10-5-14)28(25,26)22-19-12-15(21)6-11-18(19)20(23)24/h2-12,22H,1H3,(H,23,24)
Standard InChI Key: FHDXCBLWGZPKJY-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: 401.42 | Molecular Weight (Monoisotopic): 401.0733 | AlogP: 4.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.25 |
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):