ID: ALA5285371
Chembl Id: CHEMBL5285371
Max Phase: Preclinical
Molecular Formula: C16H14O4
Molecular Weight: 270.28
Associated Items:
Canonical SMILES: C=CCOc1ccc2c(c1)oc(=O)c1c(C)c(C)oc12
Standard InChI: InChI=1S/C16H14O4/c1-4-7-18-11-5-6-12-13(8-11)20-16(17)14-9(2)10(3)19-15(12)14/h4-6,8H,1,7H2,2-3H3
Standard InChI Key: SNFTUGCMEIULCC-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: 270.28 | Molecular Weight (Monoisotopic): 270.0892 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| 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: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: 0.17 |
| 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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