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ID: ALA3416683
Max Phase: Preclinical
Molecular Formula: C16H19NO6
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCNCC(O)COc1cc(=O)oc2ccccc12
Standard InChI: InChI=1S/C16H19NO6/c18-11(9-17-7-3-6-15(19)20)10-22-14-8-16(21)23-13-5-2-1-4-12(13)14/h1-2,4-5,8,11,17-18H,3,6-7,9-10H2,(H,19,20)
Standard InChI Key: RSWMFLKXZFINNH-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: 321.33 | Molecular Weight (Monoisotopic): 321.1212 | AlogP: 0.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 109.00 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 10.01 | CX LogP: -2.32 | CX LogD: -2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.47 | 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):