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ID: ALA5290991
Max Phase: Preclinical
Molecular Formula: C18H20N2OS
Molecular Weight: 312.44
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)Sc1ccccc1N2CCN1CCOCC1
Standard InChI: InChI=1S/C18H20N2OS/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: VJQXIWLVJMDRGV-UHFFFAOYSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
KDM1B Tbio Lysine-specific histone demethylase 1B (147 Activities)
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MAOA Tclin Monoamine oxidase A (11911 Activities)
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MAOB Tclin Monoamine oxidase B (8835 Activities)
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BGC-823 (3035 Activities)
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PDCD1 Tclin Programmed cell death protein 1/Programmed cell death 1 ligand 1 (1367 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 312.44 | Molecular Weight (Monoisotopic): 312.1296 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.38 | CX LogP: 3.65 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.36 |
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):