| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281624
Max Phase: Preclinical
Molecular Formula: C19H19ClN8O4S
Molecular Weight: 490.93
Associated Items:
Representations
Canonical SMILES: COCCOc1cc2ncnc(Sc3nnnn3-c3ncc(Cl)cn3)c2cc1OCCOC
Standard InChI: InChI=1S/C19H19ClN8O4S/c1-29-3-5-31-15-7-13-14(8-16(15)32-6-4-30-2)23-11-24-17(13)33-19-25-26-27-28(19)18-21-9-12(20)10-22-18/h7-11H,3-6H2,1-2H3
Standard InChI Key: CCYLHHOMZODKCF-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: 490.93 | Molecular Weight (Monoisotopic): 490.0938 | AlogP: 2.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 132.08 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.52 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -1.77 |
References
| 1. Song Y, Zhang H, Yang X, Shi Y, Yu B.. (2022) Annual review of lysine-specific demethylase 1 (LSD1/KDM1A) inhibitors in 2021., 228 [PMID:34915312] [10.1016/j.ejmech.2021.114042] |
Source
Source(1):