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ID: ALA133745
Max Phase: Preclinical
Molecular Formula: C21H13FN2O8
Molecular Weight: 440.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C21H13FN2O8/c22-16-5-2-6-17(32-13-7-8-14(20(26)27)15(10-13)21(28)29)18(16)23-19(25)11-3-1-4-12(9-11)24(30)31/h1-10H,(H,23,25)(H,26,27)(H,28,29)
Standard InChI Key: XKPFJBJRMRYLPA-UHFFFAOYSA-N
Associated Targets(Human)
Liver glycogen phosphorylase 1040 Activities
Muscle glycogen phosphorylase 197 Activities
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Associated Targets(non-human)
Liver glycogen phosphorylase 9 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Liver glycogen phosphorylase 81 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: 440.34 | Molecular Weight (Monoisotopic): 440.0656 | AlogP: 4.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 156.07 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 3.96 | CX LogD: -1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.20 |
References
| 1. Lu Z, Bohn J, Bergeron R, Deng Q, Ellsworth KP, Geissler WM, Harris G, McCann PE, McKeever B, Myers RW, Saperstein R, Willoughby CA, Yao J, Chapman K.. (2003) A new class of glycogen phosphorylase inhibitors., 13 (22): [PMID:14592521] [10.1016/j.bmcl.2003.08.046] |
Source
Source(1):