| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5205507
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O
Molecular Weight: 314.82
Associated Items:
Representations
Canonical SMILES: CCC(CC)NC1=Nc2ccccc2Oc2ccc(Cl)cc21
Standard InChI: InChI=1S/C18H19ClN2O/c1-3-13(4-2)20-18-14-11-12(19)9-10-16(14)22-17-8-6-5-7-15(17)21-18/h5-11,13H,3-4H2,1-2H3,(H,20,21)
Standard InChI Key: TYKPJDXSJQKTQF-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 314.82 | Molecular Weight (Monoisotopic): 314.1186 | AlogP: 5.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.19 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -0.66 |
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):