| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204272
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O
Molecular Weight: 298.77
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)C(NCC1CC1)=Nc1ccccc1O2
Standard InChI: InChI=1S/C17H15ClN2O/c18-12-7-8-15-13(9-12)17(19-10-11-5-6-11)20-14-3-1-2-4-16(14)21-15/h1-4,7-9,11H,5-6,10H2,(H,19,20)
Standard InChI Key: RDXRAKSGVCDYBE-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
RAW264.7 28094 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: 298.77 | Molecular Weight (Monoisotopic): 298.0873 | AlogP: 4.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.15 | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.63 |
References
| 1. Lin HC, Wu YL, Hsu CY, Lin MY, Chen LH, Shiau CW, Chiu HC.. (2022) Discovery of antipsychotic loxapine derivatives against intracellular multidrug-resistant bacteria., 13 (11.0): [PMID:36439974] [10.1039/d2md00182a] |
Source
Source(1):