ID: ALA110096
Chembl Id: CHEMBL110096
Max Phase: Preclinical
Molecular Formula: C14H22O6
Molecular Weight: 286.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
Standard InChI: InChI=1S/C14H22O6/c1-2-3-4-5-6-7-8-19-13(17)11-12(16)10(9-15)20-14(11)18/h10,15,18H,2-9H2,1H3/t10-/m1/s1
Standard InChI Key: WMBHWLZSPMFXGY-SNVBAGLBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 286.32 | Molecular Weight (Monoisotopic): 286.1416 | AlogP: 1.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.06 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.36 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: -0.61 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.38 | Np Likeness Score: 0.98 |
| 1. Sodeoka M, Sampe R, Kojima S, Baba Y, Usui T, Ueda K, Osada H.. (2001) Synthesis of a tetronic acid library focused on inhibitors of tyrosine and dual-specificity protein phosphatases and its evaluation regarding VHR and cdc25B inhibition., 44 (20): [PMID:11563920] [10.1021/jm0100741] |
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