| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196708
Max Phase: Preclinical
Molecular Formula: C26H26FN3O4S
Molecular Weight: 495.58
Associated Items:
Representations
Canonical SMILES: CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3F)cc2)cc1
Standard InChI: InChI=1S/C26H26FN3O4S/c1-35(2,32)30-19-9-7-17(8-10-19)16-3-5-18(6-4-16)26-22(27)12-23-24(29-26)13-25(28-23)34-21-11-20(14-31)33-15-21/h3-10,12-13,20-21,28,31H,11,14-15H2,1-2H3/t20-,21-/m0/s1
Standard InChI Key: ZWQUOGHCRCLWRO-SFTDATJTSA-N
Associated Targets(Human)
AMPK alpha2/beta2/gamma1 80 Activities
Associated Targets(non-human)
5'-AMP-activated protein kinase 31 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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: | 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: 495.58 | Molecular Weight (Monoisotopic): 495.1628 | AlogP: 4.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 1.01 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.19 |
References
| 1. Tamura Y, Morita I, Hinata Y, Kojima E, Ozasa H, Ikemoto H, Asano M, Wada T, Hayasaki-Kajiwara Y, Iwasaki T, Matsumura K.. (2022) Identification of novel indole derivatives as highly potent AMPK activators with anti-diabetic profiles., 68 [PMID:35513222] [10.1016/j.bmcl.2022.128769] |
Source
Source(1):