| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197577
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O2
Molecular Weight: 355.83
Associated Items:
Representations
Canonical SMILES: O=C(CNC1=Nc2ccccc2Oc2ccc(Cl)cc21)N1CCCC1
Standard InChI: InChI=1S/C19H18ClN3O2/c20-13-7-8-16-14(11-13)19(21-12-18(24)23-9-3-4-10-23)22-15-5-1-2-6-17(15)25-16/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,22)
Standard InChI Key: MCCWVLWOBYFXPU-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 |
|---|
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: 355.83 | Molecular Weight (Monoisotopic): 355.1088 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.25 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -1.15 |
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):