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ID: ALA131644
Max Phase: Preclinical
Molecular Formula: C21H16N2O7
Molecular Weight: 408.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
Standard InChI: InChI=1S/C21H16N2O7/c1-29-12-8-9-22-17(11-12)19(24)23-16-4-2-3-5-18(16)30-13-6-7-14(20(25)26)15(10-13)21(27)28/h2-11H,1H3,(H,23,24)(H,25,26)(H,27,28)
Standard InChI Key: JRTFNBZVKJXAET-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: 408.37 | Molecular Weight (Monoisotopic): 408.0958 | AlogP: 3.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.05 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.89 | CX Basic pKa: 1.87 | CX LogP: 2.58 | CX LogD: -2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -0.94 |
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):