ID: ALA5198566
Chembl Id: CHEMBL5198566
PubChem CID: 168290009
Max Phase: Preclinical
Molecular Formula: C15H13N3O2
Molecular Weight: 267.29
Associated Items:
Canonical SMILES: Nc1ncc(/C=C2\CCc3c(O)cccc3C2=O)cn1
Standard InChI: InChI=1S/C15H13N3O2/c16-15-17-7-9(8-18-15)6-10-4-5-11-12(14(10)20)2-1-3-13(11)19/h1-3,6-8,19H,4-5H2,(H2,16,17,18)/b10-6+
Standard InChI Key: RAXVFROPBVPRDH-UXBLZVDNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 267.29 | Molecular Weight (Monoisotopic): 267.1008 | AlogP: 1.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.24 | CX Basic pKa: 3.27 | CX LogP: 1.96 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 0.02 |
| 1. Sheng K, Song Y, Lei F, Zhao W, Fan L, Wu L, Liu Y, Wu S, Zhang Y.. (2022) Research progress in pharmacological activities and structure-activity relationships of tetralone scaffolds as pharmacophore and fluorescent skeleton., 227 [PMID:34743062] [10.1016/j.ejmech.2021.113964] |
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