| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270773
Max Phase: Preclinical
Molecular Formula: C19H20FN5O2S
Molecular Weight: 401.47
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(F)cc1-c1nnn[nH]1)c1ccc(C2CCCCC2)cc1
Standard InChI: InChI=1S/C19H20FN5O2S/c20-15-8-11-18(17(12-15)19-21-24-25-22-19)23-28(26,27)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13,23H,1-5H2,(H,21,22,24,25)
Standard InChI Key: MWGODZVELTUMGF-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: 401.47 | Molecular Weight (Monoisotopic): 401.1322 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.63 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.86 |
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):