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ID: ALA3416684
Max Phase: Preclinical
Molecular Formula: C19H19NO4
Molecular Weight: 325.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NCC(O)COc2cc(=O)oc3ccccc23)cc1
Standard InChI: InChI=1S/C19H19NO4/c1-13-6-8-14(9-7-13)20-11-15(21)12-23-18-10-19(22)24-17-5-3-2-4-16(17)18/h2-10,15,20-21H,11-12H2,1H3
Standard InChI Key: NVTIBCLSDHAJIW-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: 325.36 | Molecular Weight (Monoisotopic): 325.1314 | AlogP: 2.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.41 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.37 |
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):