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ID: ALA3218455
Max Phase: Preclinical
Molecular Formula: C11H10NO6P
Molecular Weight: 283.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCP(=O)(O)O)c1ncoc1-c1ccccc1
Standard InChI: InChI=1S/C11H10NO6P/c13-11(18-7-19(14,15)16)9-10(17-6-12-9)8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,16)
Standard InChI Key: PPWFDBDMAAIDKV-UHFFFAOYSA-N
Associated Targets(Human)
FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)
Associated Targets(non-human)
Fbp1 Fructose-1,6-bisphosphatase (106 Activities)
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Rattus norvegicus (775804 Activities)
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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: 283.18 | Molecular Weight (Monoisotopic): 283.0246 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.86 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.34 | CX Basic pKa: | CX LogP: 0.41 | CX LogD: -1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: -0.31 |
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):