| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1784977
Max Phase: Preclinical
Molecular Formula: C22H34O3
Molecular Weight: 346.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC=Cc1cccc(OC)c1C(=O)OCC
Standard InChI: InChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(24-3)21(19)22(23)25-5-2/h14-18H,4-13H2,1-3H3
Standard InChI Key: HOCMCSIRMYBAHA-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: 346.51 | Molecular Weight (Monoisotopic): 346.2508 | AlogP: 6.42 | #Rotatable Bonds: 13 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.30 | CX LogD: 7.30 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: 0.36 |
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):