| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265861
Max Phase: Preclinical
Molecular Formula: C21H16F3N5O2S
Molecular Weight: 459.45
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-c3nnn[nH]3)cc2)cc1
Standard InChI: InChI=1S/C21H16F3N5O2S/c1-13-2-4-14(5-3-13)15-6-9-17(10-7-15)32(30,31)27-19-12-16(21(22,23)24)8-11-18(19)20-25-28-29-26-20/h2-12,27H,1H3,(H,25,26,28,29)
Standard InChI Key: CZLASYPVIGKGEN-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: 459.45 | Molecular Weight (Monoisotopic): 459.0977 | AlogP: 4.66 | #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: 4.19 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.82 |
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):