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ID: ALA132640
Max Phase: Preclinical
Molecular Formula: C20H12ClFN2O6
Molecular Weight: 430.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
Standard InChI: InChI=1S/C20H12ClFN2O6/c21-10-6-7-23-15(8-10)18(25)24-17-14(22)2-1-3-16(17)30-11-4-5-12(19(26)27)13(9-11)20(28)29/h1-9H,(H,24,25)(H,26,27)(H,28,29)
Standard InChI Key: PYDCBYWMWBYISI-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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Mus musculus 284745 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: 430.77 | Molecular Weight (Monoisotopic): 430.0368 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.82 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: -1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.19 |
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):