ID: ALA1784987
Chembl Id: CHEMBL1784987
PubChem CID: 54584452
Max Phase: Preclinical
Molecular Formula: C21H34O3
Molecular Weight: 334.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCc1cccc(O)c1C(=O)OCC
Standard InChI: InChI=1S/C21H34O3/c1-3-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24-4-2/h14,16-17,22H,3-13,15H2,1-2H3
Standard InChI Key: WLBGNNSUIYXBFS-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: 334.50 | Molecular Weight (Monoisotopic): 334.2508 | AlogP: 6.03 | #Rotatable Bonds: 13 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.83 | CX Basic pKa: ┄ | CX LogP: 8.08 | CX LogD: 8.08 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: 0.30 |
| 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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