| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3957286
Max Phase: Preclinical
Molecular Formula: C25H21ClN2O6
Molecular Weight: 480.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(O)c1-c1ccc(-c2cc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1
Standard InChI: InChI=1S/C25H21ClN2O6/c26-15-9-17-16(27-25(28-17)34-21-11-33-23-20(31)10-32-24(21)23)8-14(15)12-4-6-13(7-5-12)22-18(29)2-1-3-19(22)30/h1-9,20-21,23-24,29-31H,10-11H2,(H,27,28)/t20-,21-,23-,24-/m1/s1
Standard InChI Key: MMOYHXCYJWHUCI-LUGTWXOSSA-N
Associated Targets(Human)
AMPK alpha2/beta2/gamma3 24 Activities
AMPK alpha2/beta2/gamma1 80 Activities
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AMPK alpha1/beta2/gamma1 35 Activities
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AMPK alpha2/beta1/gamma1 210 Activities
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AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 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: 480.90 | Molecular Weight (Monoisotopic): 480.1088 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 2.99 | CX LogP: 4.19 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: 0.22 |
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):