| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3416681
Max Phase: Preclinical
Molecular Formula: C24H37NO4
Molecular Weight: 403.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12
Standard InChI: InChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-13-16-25-18-20(26)19-28-23-17-24(27)29-22-15-12-11-14-21(22)23/h11-12,14-15,17,20,25-26H,2-10,13,16,18-19H2,1H3
Standard InChI Key: VYIPSIYJCNWHGK-UHFFFAOYSA-N
Associated Targets(non-human)
Brugia malayi 1377 Activities
Vero 26788 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 403.56 | Molecular Weight (Monoisotopic): 403.2723 | AlogP: 5.04 | #Rotatable Bonds: 16 |
| Polar Surface Area: 71.70 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 5.03 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: 0.05 |
References
| 1. Misra S, Singh LK, Priyanka, Gupta J, Misra-Bhattacharya S, Katiyar D.. (2015) Synthesis and biological evaluation of 4-oxycoumarin derivatives as a new class of antifilarial agents., 94 [PMID:25768703] [10.1016/j.ejmech.2015.02.043] |
Source
Source(1):