| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1785009
Max Phase: Preclinical
Molecular Formula: C25H38O5
Molecular Weight: 418.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(C=CCCCCCCCCOC2CCCCO2)cccc1OC
Standard InChI: InChI=1S/C25H38O5/c1-3-28-25(26)24-21(16-14-17-22(24)27-2)15-10-8-6-4-5-7-9-12-19-29-23-18-11-13-20-30-23/h10,14-17,23H,3-9,11-13,18-20H2,1-2H3
Standard InChI Key: CDIPBCLPESNNDH-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: 418.57 | Molecular Weight (Monoisotopic): 418.2719 | AlogP: 6.16 | #Rotatable Bonds: 14 |
| 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: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.27 | Np Likeness Score: 0.41 |
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):