| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA132201
Max Phase: Preclinical
Molecular Formula: C21H13N3O6
Molecular Weight: 403.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
Standard InChI: InChI=1S/C21H13N3O6/c22-11-12-7-8-23-17(9-12)19(25)24-16-3-1-2-4-18(16)30-13-5-6-14(20(26)27)15(10-13)21(28)29/h1-10H,(H,24,25)(H,26,27)(H,28,29)
Standard InChI Key: KWAQGJBZAIHRQW-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
| 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: 403.35 | Molecular Weight (Monoisotopic): 403.0804 | AlogP: 3.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.61 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: -2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.30 |
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):