ID: ALA5278757
Chembl Id: CHEMBL5278757
Max Phase: Preclinical
Molecular Formula: C18H20N2S2
Molecular Weight: 328.51
Associated Items:
Canonical SMILES: c1ccc2c(c1)Sc1ccccc1N2CCN1CCSCC1
Standard InChI: InChI=1S/C18H20N2S2/c1-3-7-17-15(5-1)20(10-9-19-11-13-21-14-12-19)16-6-2-4-8-18(16)22-17/h1-8H,9-14H2
Standard InChI Key: GFTOVULEJIFYJG-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: 328.51 | Molecular Weight (Monoisotopic): 328.1068 | AlogP: 4.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.65 | CX LogP: 4.23 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | 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] |
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