ID: ALA5284295
Chembl Id: CHEMBL5284295
Max Phase: Preclinical
Molecular Formula: C19H22N2O2S
Molecular Weight: 342.46
Associated Items:
Canonical SMILES: COc1ccc2c(c1)N(CCN1CCOCC1)c1ccccc1S2
Standard InChI: InChI=1S/C19H22N2O2S/c1-22-15-6-7-19-17(14-15)21(9-8-20-10-12-23-13-11-20)16-4-2-3-5-18(16)24-19/h2-7,14H,8-13H2,1H3
Standard InChI Key: ABTQVVCMAQHRTM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.46 | Molecular Weight (Monoisotopic): 342.1402 | AlogP: 3.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.29 | CX LogP: 3.49 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.38 |
| 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(1):
