| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271876
Max Phase: Preclinical
Molecular Formula: C21H20F3NO3
Molecular Weight: 391.39
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1ccc(C2CCCCC2)cc1
Standard InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)16-10-11-18(17(12-16)20(27)28)25-19(26)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,25,26)(H,27,28)
Standard InChI Key: AHPRXJONBGEISD-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: 391.39 | Molecular Weight (Monoisotopic): 391.1395 | AlogP: 5.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.41 | CX Basic pKa: | CX LogP: 6.37 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.00 |
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):