| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270978
Max Phase: Preclinical
Molecular Formula: C25H44O8
Molecular Weight: 472.62
Associated Items:
Representations
Canonical SMILES: COC1CC(C2OC3CC(CCC4CC(O)CC(O)C4)CCC3OC2CO)CC(OC)C1O
Standard InChI: InChI=1S/C25H44O8/c1-30-21-10-16(11-22(31-2)24(21)29)25-23(13-26)32-19-6-5-14(9-20(19)33-25)3-4-15-7-17(27)12-18(28)8-15/h14-29H,3-13H2,1-2H3
Standard InChI Key: RFYNCQDEEMNSRV-UHFFFAOYSA-N
Associated Targets(Human)
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 472.62 | Molecular Weight (Monoisotopic): 472.3036 | AlogP: 1.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: 1.98 |
References
| 1. Bolchi C, Bavo F, Appiani R, Roda G, Pallavicini M.. (2020) 1,4-Benzodioxane, an evergreen, versatile scaffold in medicinal chemistry: A review of its recent applications in drug design., 200 [PMID:32502862] [10.1016/j.ejmech.2020.112419] |
Source
Source(1):