| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5206629
Max Phase: Preclinical
Molecular Formula: C21H16ClFN2O
Molecular Weight: 366.82
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CCNC2=Nc3ccccc3Oc3ccc(Cl)cc32)cc1
Standard InChI: InChI=1S/C21H16ClFN2O/c22-15-7-10-19-17(13-15)21(25-18-3-1-2-4-20(18)26-19)24-12-11-14-5-8-16(23)9-6-14/h1-10,13H,11-12H2,(H,24,25)
Standard InChI Key: VTPCAVFCSORDRB-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 |
|---|
Properties
| Molecular Weight: 366.82 | Molecular Weight (Monoisotopic): 366.0935 | AlogP: 5.50 | #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: 4.31 | CX LogP: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.95 |
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):