ID: ALA1784986
Chembl Id: CHEMBL1784986
PubChem CID: 54584451
Max Phase: Preclinical
Molecular Formula: C18H28O3
Molecular Weight: 292.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCc1cccc(O)c1C(=O)OCC
Standard InChI: InChI=1S/C18H28O3/c1-3-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21-4-2/h11,13-14,19H,3-10,12H2,1-2H3
Standard InChI Key: ARMAWDNITSNSID-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 292.42 | Molecular Weight (Monoisotopic): 292.2038 | AlogP: 4.86 | #Rotatable Bonds: 10 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.83 | CX Basic pKa: ┄ | CX LogP: 6.75 | CX LogD: 6.75 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: 0.34 |
| 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] |
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