| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4079952
Max Phase: Preclinical
Molecular Formula: C22H26O9
Molecular Weight: 434.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)C1=C(O)C(C)(O)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O
Standard InChI: InChI=1S/C22H26O9/c1-6-7-12(24)14-16(26)11(18(28)22(5,31)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h27-31H,6-8H2,1-5H3
Standard InChI Key: GSIDTQCHBXYSTQ-UHFFFAOYSA-N
Associated Targets(non-human)
Nippostrongylus brasiliensis 122 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: 434.44 | Molecular Weight (Monoisotopic): 434.1577 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 169.43 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.65 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: -10.54 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 1.43 |
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):