ID: ALA2106299
Chembl Id: CHEMBL2106299
Cas Number: 522-24-7
PubChem CID: 68223
Max Phase: Phase
Molecular Formula: C16H18N2S
Molecular Weight: 270.40
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: CN(C)CCN1c2ccccc2Sc2ccccc21
Standard InChI: InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3
Standard InChI Key: PFAXACNYGZVKMX-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: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | 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: 270.40 | Molecular Weight (Monoisotopic): 270.1191 | AlogP: 3.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.76 | CX LogP: 3.87 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.11 |
| 1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 2. 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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