ID: ALA109577
Chembl Id: CHEMBL109577
Max Phase: Preclinical
Molecular Formula: C13H12O6
Molecular Weight: 264.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OCc1ccccc1)C1=C(O)O[C@H](CO)C1=O
Standard InChI: InChI=1S/C13H12O6/c14-6-9-11(15)10(13(17)19-9)12(16)18-7-8-4-2-1-3-5-8/h1-5,9,14,17H,6-7H2/t9-/m1/s1
Standard InChI Key: KCNGANCZMIVGOL-SECBINFHSA-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 |
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| Molecular Weight: 264.23 | Molecular Weight (Monoisotopic): 264.0634 | AlogP: 0.46 | #Rotatable Bonds: 4 |
| 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: 0.31 | CX Basic pKa: | CX LogP: 1.58 | CX LogD: -1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: 0.73 |
| 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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