| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1784984
Max Phase: Preclinical
Molecular Formula: C17H26O4
Molecular Weight: 294.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(O)cccc1CCCCCCCCO
Standard InChI: InChI=1S/C17H26O4/c1-2-21-17(20)16-14(11-9-12-15(16)19)10-7-5-3-4-6-8-13-18/h9,11-12,18-19H,2-8,10,13H2,1H3
Standard InChI Key: HNECLBVQVICJQX-UHFFFAOYSA-N
Associated Targets(non-human)
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal 75 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: 294.39 | Molecular Weight (Monoisotopic): 294.1831 | AlogP: 3.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.47 |
References
| 1. Pereira JM, Severino RP, Vieira PC, Fernandes JB, da Silva MF, Zottis A, Andricopulo AD, Oliva G, Corrêa AG.. (2008) Anacardic acid derivatives as inhibitors of glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi., 16 (19): [PMID:18789702] [10.1016/j.bmc.2008.08.057] |
Source
Source(1):