ID: ALA5276193
Chembl Id: CHEMBL5276193
Max Phase: Preclinical
Molecular Formula: C14H12O4
Molecular Weight: 244.25
Associated Items:
Canonical SMILES: CCOc1ccc2c(c1)oc(=O)c1c(C)coc12
Standard InChI: InChI=1S/C14H12O4/c1-3-16-9-4-5-10-11(6-9)18-14(15)12-8(2)7-17-13(10)12/h4-7H,3H2,1-2H3
Standard InChI Key: YXDOGJSYLQIZAL-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: 244.25 | Molecular Weight (Monoisotopic): 244.0736 | AlogP: 3.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: 0.44 |
| 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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