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ID: ALA3416678
Max Phase: Preclinical
Molecular Formula: C17H21NO4
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(OCC(O)CN2CCCCC2)c2ccccc2o1
Standard InChI: InChI=1S/C17H21NO4/c19-13(11-18-8-4-1-5-9-18)12-21-16-10-17(20)22-15-7-3-2-6-14(15)16/h2-3,6-7,10,13,19H,1,4-5,8-9,11-12H2
Standard InChI Key: PIOATJSCBBVYKV-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: 303.36 | Molecular Weight (Monoisotopic): 303.1471 | AlogP: 2.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.91 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.10 | CX LogP: 1.38 | CX LogD: -0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.48 |
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):