ID: ALA5287095
Chembl Id: CHEMBL5287095
Max Phase: Preclinical
Molecular Formula: C16H16O4
Molecular Weight: 272.30
Associated Items:
Canonical SMILES: Cc1oc2c(c1C)c(=O)oc1cc(OC(C)C)ccc12
Standard InChI: InChI=1S/C16H16O4/c1-8(2)18-11-5-6-12-13(7-11)20-16(17)14-9(3)10(4)19-15(12)14/h5-8H,1-4H3
Standard InChI Key: MNNPPLCNXNLUTF-UHFFFAOYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 272.30 | Molecular Weight (Monoisotopic): 272.1049 | AlogP: 3.94 | #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: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.09 |
| 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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