ID: ALA1784990
Chembl Id: CHEMBL1784990
PubChem CID: 54586369
Max Phase: Preclinical
Molecular Formula: C13H18O4
Molecular Weight: 238.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1c(O)cccc1CCCCCCO
Standard InChI: InChI=1S/C13H18O4/c14-9-4-2-1-3-6-10-7-5-8-11(15)12(10)13(16)17/h5,7-8,14-15H,1-4,6,9H2,(H,16,17)
Standard InChI Key: ZEHVGUHAKRDUGU-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: 238.28 | Molecular Weight (Monoisotopic): 238.1205 | AlogP: 2.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.64 | CX Basic pKa: ┄ | CX LogP: 3.28 | CX LogD: -0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: 0.92 |
| 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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