| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3416680
Max Phase: Preclinical
Molecular Formula: C16H21NO4
Molecular Weight: 291.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNCC(O)COc1cc(=O)oc2ccccc12
Standard InChI: InChI=1S/C16H21NO4/c1-2-3-8-17-10-12(18)11-20-15-9-16(19)21-14-7-5-4-6-13(14)15/h4-7,9,12,17-18H,2-3,8,10-11H2,1H3
Standard InChI Key: ZJPPAALZCQFXJV-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: 291.35 | Molecular Weight (Monoisotopic): 291.1471 | AlogP: 1.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.70 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 1.47 | CX LogD: -1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -0.07 |
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):