| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3218223
Max Phase: Preclinical
Molecular Formula: C9H9N2O7P
Molecular Weight: 288.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
Standard InChI: InChI=1S/C9H9N2O7P/c1-16-8(12)7-6(11-9(10)18-7)4-2-3-5(17-4)19(13,14)15/h2-3H,1H3,(H2,10,11)(H2,13,14,15)
Standard InChI Key: IKAZYXVIVMAPCJ-UHFFFAOYSA-N
Associated Targets(Human)
FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Fbp1 Fructose-1,6-bisphosphatase (106 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 288.15 | Molecular Weight (Monoisotopic): 288.0147 | AlogP: 0.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 149.02 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.15 | CX Basic pKa: | CX LogP: -0.63 | CX LogD: -4.00 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -0.14 |
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):