| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080116
Max Phase: Preclinical
Molecular Formula: C10H9NO3
Molecular Weight: 191.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCCN2Oc3ccccc3C12
Standard InChI: InChI=1S/C10H9NO3/c12-10-9-7-3-1-2-4-8(7)14-11(9)5-6-13-10/h1-4,9H,5-6H2
Standard InChI Key: HQGJDZOAHPIJMI-UHFFFAOYSA-N
Associated Targets(non-human)
Metaphire posthuma 42 Activities
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: 191.19 | Molecular Weight (Monoisotopic): 191.0582 | AlogP: 0.89 | #Rotatable Bonds: 0 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.57 | Np Likeness Score: -0.06 |
References
| 1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N.. (2017) Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies., 129 [PMID:28231520] [10.1016/j.ejmech.2017.02.005] |
Source
Source(1):