| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3218436
Max Phase: Preclinical
Molecular Formula: C11H13N2O7P
Molecular Weight: 316.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
Standard InChI: InChI=1S/C11H13N2O7P/c1-5(2)18-10(14)9-8(13-11(12)20-9)6-3-4-7(19-6)21(15,16)17/h3-5H,1-2H3,(H2,12,13)(H2,15,16,17)
Standard InChI Key: UYLXCTJEEIOGKR-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: 316.21 | Molecular Weight (Monoisotopic): 316.0460 | AlogP: 0.89 | #Rotatable Bonds: 4 |
| 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: 1.09 | CX Basic pKa: | CX LogP: 0.13 | CX LogD: -3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -0.29 |
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):