| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3950376
Max Phase: Preclinical
Molecular Formula: C21H15NO4
Molecular Weight: 345.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12
Standard InChI: InChI=1S/C21H15NO4/c23-18-2-1-3-19(24)20(18)13-6-4-12(5-7-13)14-8-9-17-15(10-14)16(11-22-17)21(25)26/h1-11,22-24H,(H,25,26)
Standard InChI Key: GQAXJYFQZNZNIM-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase, beta-2 subunit 4 Activities
AMP-activated protein kinase, beta-1 subunit 56 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: 345.35 | Molecular Weight (Monoisotopic): 345.1001 | AlogP: 4.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.55 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 1.04 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: 0.19 |
References
| 1. Cameron KO, Kurumbail RG.. (2016) Recent progress in the identification of adenosine monophosphate-activated protein kinase (AMPK) activators., 26 (21): [PMID:27727125] [10.1016/j.bmcl.2016.09.065] |
Source
Source(1):