| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3235986
Max Phase: Preclinical
Molecular Formula: C18H18O6
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc(C)c(O)c(CC2=C(C)C(=O)C(O)=C(C)C2=O)c1O
Standard InChI: InChI=1S/C18H18O6/c1-7-5-12(10(4)19)18(24)13(14(7)20)6-11-8(2)16(22)17(23)9(3)15(11)21/h5,20,23-24H,6H2,1-4H3
Standard InChI Key: AUXPTCQGDZVDQE-UHFFFAOYSA-N
Associated Targets(non-human)
Phosphotyrosine protein phosphatase 409 Activities
Molecule Features
| Natural Product: Yes | 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 |
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: 330.34 | Molecular Weight (Monoisotopic): 330.1103 | AlogP: 2.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.90 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.51 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: 1.43 |
References
| 1. Li H, Jiang J, Liu Z, Lin S, Xia G, Xia X, Ding B, He L, Lu Y, She Z.. (2014) Peniphenones A-D from the mangrove fungus Penicillium dipodomyicola HN4-3A as inhibitors of Mycobacterium tuberculosis phosphatase MptpB., 77 (4): [PMID:24597756] [10.1021/np400880w] |
| 2. 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):