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ID: ALA3218218
Max Phase: Preclinical
Molecular Formula: C10H11N2O5P
Molecular Weight: 270.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
Standard InChI: InChI=1S/C10H11N2O5P/c1-2-3-6-9(12-10(11)17-6)7-4-5-8(16-7)18(13,14)15/h2,4-5H,1,3H2,(H2,11,12)(H2,13,14,15)
Standard InChI Key: GIHKXVUJZIQTPE-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: 270.18 | Molecular Weight (Monoisotopic): 270.0406 | AlogP: 1.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.72 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.53 | CX Basic pKa: 0.72 | CX LogP: -0.29 | CX LogD: -3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: 0.16 |
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):