| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3416676
Max Phase: Preclinical
Molecular Formula: C18H23NO4
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(OCC(O)CNC2CCCCC2)c2ccccc2o1
Standard InChI: InChI=1S/C18H23NO4/c20-14(11-19-13-6-2-1-3-7-13)12-22-17-10-18(21)23-16-9-5-4-8-15(16)17/h4-5,8-10,13-14,19-20H,1-3,6-7,11-12H2
Standard InChI Key: JXQTWFGUVIIEMM-UHFFFAOYSA-N
Associated Targets(non-human)
Brugia malayi 1377 Activities
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 317.39 | Molecular Weight (Monoisotopic): 317.1627 | AlogP: 2.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.70 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 1.95 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.04 |
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):