ID: ALA113497
Chembl Id: CHEMBL113497
Max Phase: Preclinical
Molecular Formula: C14H12O5
Molecular Weight: 260.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C\c1ccccc1)C1=C(O)O[C@H](CO)C1=O
Standard InChI: InChI=1S/C14H12O5/c15-8-11-13(17)12(14(18)19-11)10(16)7-6-9-4-2-1-3-5-9/h1-7,11,15,18H,8H2/b7-6-/t11-/m1/s1
Standard InChI Key: GZPPXKAHFFTOSJ-JMEBYUIHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 260.24 | Molecular Weight (Monoisotopic): 260.0685 | AlogP: 1.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.03 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: -1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: 1.18 |
| 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] |
Source(1):
