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ID: ALA3218215
Max Phase: Preclinical
Molecular Formula: C12H11N2O5PS
Molecular Weight: 326.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cc2cccs2)o1
Standard InChI: InChI=1S/C12H11N2O5PS/c13-12-14-11(8-3-4-10(18-8)20(15,16)17)9(19-12)6-7-2-1-5-21-7/h1-5H,6H2,(H2,13,14)(H2,15,16,17)
Standard InChI Key: CFTNQOYHWQAHMP-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: 326.27 | Molecular Weight (Monoisotopic): 326.0126 | AlogP: 1.97 | #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: 1.00 | CX Basic pKa: 1.77 | CX LogP: 0.20 | CX LogD: -2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -0.87 |
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):