| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103463
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(=O)NC(C(=O)O)c2ccc(O)cc21
Standard InChI: InChI=1S/C12H13NO5/c1-12(2)8-5-6(14)3-4-7(8)9(10(15)16)13-11(17)18-12/h3-5,9,14H,1-2H3,(H,13,17)(H,15,16)
Standard InChI Key: PZKCCMVOUQPAHK-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: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 1.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.32 | CX Basic pKa: | CX LogP: 1.37 | CX LogD: -2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 1.18 |
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):