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ID: ALA3416677
Max Phase: Preclinical
Molecular Formula: C17H22N2O4
Molecular Weight: 318.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CC(O)COc2cc(=O)oc3ccccc23)CC1
Standard InChI: InChI=1S/C17H22N2O4/c1-18-6-8-19(9-7-18)11-13(20)12-22-16-10-17(21)23-15-5-3-2-4-14(15)16/h2-5,10,13,20H,6-9,11-12H2,1H3
Standard InChI Key: JLMNVHDGTWNJGD-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: 318.37 | Molecular Weight (Monoisotopic): 318.1580 | AlogP: 0.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.90 | CX LogP: 0.38 | CX LogD: -0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.57 |
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):