| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1784979
Max Phase: Preclinical
Molecular Formula: C23H36O5
Molecular Weight: 392.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(CCCCCCCCOC2CCCCO2)cccc1OC
Standard InChI: InChI=1S/C23H36O5/c1-3-26-23(24)22-19(14-12-15-20(22)25-2)13-8-6-4-5-7-10-17-27-21-16-9-11-18-28-21/h12,14-15,21H,3-11,13,16-18H2,1-2H3
Standard InChI Key: CBQNDWWCJPDPEY-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: 392.54 | Molecular Weight (Monoisotopic): 392.2563 | AlogP: 5.30 | #Rotatable Bonds: 13 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: 0.17 |
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):