| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217761
Max Phase: Preclinical
Molecular Formula: C13H11N2O5PS
Molecular Weight: 338.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Sc2ccccc2)o1
Standard InChI: InChI=1S/C13H11N2O5PS/c14-13-15-11(9-6-7-10(19-9)21(16,17)18)12(20-13)22-8-4-2-1-3-5-8/h1-7H,(H2,14,15)(H2,16,17,18)
Standard InChI Key: IBIJSTSDYCGVJN-UHFFFAOYSA-N
Associated Targets(Human)
FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)
Associated Targets(non-human)
Fbp1 Fructose-1,6-bisphosphatase (106 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 338.28 | Molecular Weight (Monoisotopic): 338.0126 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.72 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.30 | CX Basic pKa: 0.40 | CX LogP: 1.57 | CX LogD: -1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.48 |
References
| 1. Dang Q, Kasibthatla SR, Jiang T, Taplin F, Gibson T, Potter SC, van Poelje PD, Erion MD. (2011) Oxazole phosphonic acids as fructose 1,6-bisphosphatase inhibitors with potent glucose-lowering activity, 2 (4): [10.1039/C0MD00269K] |
Source
Source(1):