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ID: ALA3416679
Max Phase: Preclinical
Molecular Formula: C16H19NO5
Molecular Weight: 305.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(OCC(O)CN2CCOCC2)c2ccccc2o1
Standard InChI: InChI=1S/C16H19NO5/c18-12(10-17-5-7-20-8-6-17)11-21-15-9-16(19)22-14-4-2-1-3-13(14)15/h1-4,9,12,18H,5-8,10-11H2
Standard InChI Key: ARHAGSCPEROKGD-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: 305.33 | Molecular Weight (Monoisotopic): 305.1263 | AlogP: 0.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.14 | 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: 6.91 | CX LogP: 0.31 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -0.70 |
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):