| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4579561
Max Phase: Preclinical
Molecular Formula: C15H11BrN2O
Molecular Weight: 315.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c(=O)n(-c3ccc(Br)cc3)cnc12
Standard InChI: InChI=1S/C15H11BrN2O/c1-10-3-2-4-13-14(10)17-9-18(15(13)19)12-7-5-11(16)6-8-12/h2-9H,1H3
Standard InChI Key: ABMMYESFGZGZAH-UHFFFAOYSA-N
Associated Targets(Human)
HaCaT (4069 Activities)
Associated Targets(non-human)
Acanthamoeba castellanii (103 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: Unknown | 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: 315.17 | Molecular Weight (Monoisotopic): 314.0055 | AlogP: 3.46 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.62 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -1.31 |
References
| 1. Anwar A, Shahbaz MS, Saad SM, Kanwal, Khan KM, Siddiqui R, Khan NA.. (2019) Novel antiacanthamoebic compounds belonging to quinazolinones., 182 [PMID:31415900] [10.1016/j.ejmech.2019.111575] |
Source
Source(1):