| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4561701
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(-n2cnc3c(C)cccc3c2=O)c1
Standard InChI: InChI=1S/C17H16N2O3/c1-11-5-4-6-13-16(11)18-10-19(17(13)20)14-9-12(21-2)7-8-15(14)22-3/h4-10H,1-3H3
Standard InChI Key: QUIGROUMPVJVNN-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 |
|---|
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: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.23 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.91 |
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):