| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196461
Max Phase: Preclinical
Molecular Formula: C23H24ClN3O5
Molecular Weight: 457.91
Associated Items:
Representations
Canonical SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc2nc(-c3ccc(N4CCOCC4)cc3)c(Cl)cc2[nH]1
Standard InChI: InChI=1S/C23H24ClN3O5/c24-15-9-16-17(10-20(25-16)32-19-12-31-22-18(28)11-30-23(19)22)26-21(15)13-1-3-14(4-2-13)27-5-7-29-8-6-27/h1-4,9-10,18-19,22-23,25,28H,5-8,11-12H2/t18-,19-,22-,23-/m1/s1
Standard InChI Key: WYTBNGRYRZMDLA-DAVBRLECSA-N
Associated Targets(Human)
AMPK alpha2/beta2/gamma1 80 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 457.91 | Molecular Weight (Monoisotopic): 457.1404 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.07 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 1.76 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -0.58 |
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):