| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270909
Max Phase: Preclinical
Molecular Formula: C22H29N3S
Molecular Weight: 367.56
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)Sc1ccccc1N2CCCNCCN1CCCCC1
Standard InChI: InChI=1S/C22H29N3S/c1-6-15-24(16-7-1)18-14-23-13-8-17-25-19-9-2-4-11-21(19)26-22-12-5-3-10-20(22)25/h2-5,9-12,23H,1,6-8,13-18H2
Standard InChI Key: MUBGJTATFKEPCT-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: 367.56 | Molecular Weight (Monoisotopic): 367.2082 | AlogP: 4.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 18.51 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 4.42 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.17 |
References
| 1. Dai XJ, Zhao LJ, Yang LH, Yang LH, Guo T, Xue LP, Ren HM, Yin ZL, Xiong XP, Zhou Y, Ji SK, Liu HM, Liu HM, Liu Y, Zheng YC.. (2023) Phenothiazine-Based LSD1 Inhibitor Promotes T-Cell Killing Response of Gastric Cancer Cells., 66 (6): [PMID:36856685] [10.1021/acs.jmedchem.2c01593] |
Source
Source(1):