| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA146455
Max Phase: Preclinical
Molecular Formula: C10H13NO
Molecular Weight: 163.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1CCC2N
Standard InChI: InChI=1S/C10H13NO/c1-12-10-4-2-3-7-8(10)5-6-9(7)11/h2-4,9H,5-6,11H2,1H3
Standard InChI Key: JMXMRMSUOHVHOF-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase 94 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Acinetobacter baumannii 41033 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 163.22 | Molecular Weight (Monoisotopic): 163.0997 | AlogP: 1.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 1.49 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.68 | Np Likeness Score: 0.50 |
References
| 1. McFarland JW, Gans DJ.. (1986) On the significance of clusters in the graphical display of structure-activity data., 29 (4): [PMID:3959029] [10.1021/jm00154a014] |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library, [10.6019/CHEMBL4513160] |
| 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(3):