| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4519454
Max Phase: Preclinical
Molecular Formula: C21H22O8
Molecular Weight: 402.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@]1(C)OC(C=C(C)C)O[C@@H]1[C@H]3O
Standard InChI: InChI=1S/C21H22O8/c1-8(2)5-12-28-20-19(26)13-9(7-21(20,3)29-12)16(23)15-14(18(13)25)10(22)6-11(27-4)17(15)24/h5-6,12,19-20,23,25-26H,7H2,1-4H3/t12?,19-,20+,21-/m0/s1
Standard InChI Key: XNVOAVWTWSTHKW-ZRVCLXEKSA-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: 402.40 | Molecular Weight (Monoisotopic): 402.1315 | AlogP: 2.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 122.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.54 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.91 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: 2.41 |
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):