ID: ALA5276733
Chembl Id: CHEMBL5276733
Max Phase: Preclinical
Molecular Formula: C12H8O3
Molecular Weight: 200.19
Associated Items:
Canonical SMILES: Cc1coc2c1c(=O)oc1ccccc12
Standard InChI: InChI=1S/C12H8O3/c1-7-6-14-11-8-4-2-3-5-9(8)15-12(13)10(7)11/h2-6H,1H3
Standard InChI Key: JSFVWXRCBPJLKA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 200.19 | Molecular Weight (Monoisotopic): 200.0473 | AlogP: 2.85 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.35 | 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: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 0.84 |
| 1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M.. (2021) A review: Biologically active 3,4-heterocycle-fused coumarins., 212 [PMID:33276991] [10.1016/j.ejmech.2020.113034] |
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