| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270542
Max Phase: Preclinical
Molecular Formula: C21H19N5O3S
Molecular Weight: 421.48
Associated Items:
Representations
Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)c(-c2nnn[nH]2)c1
Standard InChI: InChI=1S/C21H19N5O3S/c1-14-3-5-15(6-4-14)16-7-10-18(11-8-16)30(27,28)24-20-12-9-17(29-2)13-19(20)21-22-25-26-23-21/h3-13,24H,1-2H3,(H,22,23,25,26)
Standard InChI Key: KTWJGEYSYYUTGK-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: 421.48 | Molecular Weight (Monoisotopic): 421.1209 | AlogP: 3.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.86 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.16 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 1.94 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.60 |
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):