| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550515
Max Phase: Preclinical
Molecular Formula: C17H14O9
Molecular Weight: 362.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@]1(C)OC(=O)O[C@@H]1[C@H]3O
Standard InChI: InChI=1S/C17H14O9/c1-17-4-5-8(14(22)15(17)25-16(23)26-17)13(21)9-6(18)3-7(24-2)12(20)10(9)11(5)19/h3,14-15,19,21-22H,4H2,1-2H3/t14-,15+,17-/m0/s1
Standard InChI Key: LUTOKTZSZLWHOP-UXLLHSPISA-N
Associated Targets(non-human)
Phosphotyrosine protein phosphatase 409 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 362.29 | Molecular Weight (Monoisotopic): 362.0638 | AlogP: 0.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 139.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.21 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: 2.71 |
References
| 1. Hou XM, Wang CY, Gerwick WH, Shao CL.. (2019) Marine natural products as potential anti-tubercular agents., 165 [PMID:30685527] [10.1016/j.ejmech.2019.01.026] |
Source
Source(1):