| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272455
Max Phase: Preclinical
Molecular Formula: C15H12O4
Molecular Weight: 256.26
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccc2c(c1)oc(=O)c1c(C)coc12
Standard InChI: InChI=1S/C15H12O4/c1-3-6-17-10-4-5-11-12(7-10)19-15(16)13-9(2)8-18-14(11)13/h3-5,7-8H,1,6H2,2H3
Standard InChI Key: FMZHXORWEGSGIV-UHFFFAOYSA-N
Associated Targets(non-human)
Botrytis cinerea 4183 Activities
Molecule Features
| 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 |
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: 256.26 | Molecular Weight (Monoisotopic): 256.0736 | AlogP: 3.41 | #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: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: 0.65 |
References
| 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] |
Source
Source(1):