| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267615
Max Phase: Preclinical
Molecular Formula: C21H19NO4S
Molecular Weight: 381.45
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2ccc(S(=O)(=O)Nc3ccc(C)cc3C(=O)O)cc2)c1
Standard InChI: InChI=1S/C21H19NO4S/c1-14-4-3-5-17(12-14)16-7-9-18(10-8-16)27(25,26)22-20-11-6-15(2)13-19(20)21(23)24/h3-13,22H,1-2H3,(H,23,24)
Standard InChI Key: BJQGPFMZJVYBAJ-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: 381.45 | Molecular Weight (Monoisotopic): 381.1035 | AlogP: 4.47 | #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: 4.79 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.31 |
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):