| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287901
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O4
Molecular Weight: 428.88
Associated Items:
Representations
Canonical SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(N[C@H]3CCc4ccccc43)c(Cl)cc2[nH]1
Standard InChI: InChI=1S/C21H21ClN4O4/c22-12-7-14-20(25-19(12)23-13-6-5-10-3-1-2-4-11(10)13)26-21(24-14)30-16-9-29-17-15(27)8-28-18(16)17/h1-4,7,13,15-18,27H,5-6,8-9H2,(H2,23,24,25,26)/t13-,15+,16+,17+,18+/m0/s1
Standard InChI Key: NYLUPPOJDZRECM-CZIOMAOESA-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: 428.88 | Molecular Weight (Monoisotopic): 428.1251 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: 0.68 | CX LogP: 2.95 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -0.18 |
References
| 1. Tamura Y, Morita I, Hinata Y, Kojima E, Sasaki Y, Wada T, Asano M, Fujioka M, Hayasaki-Kajiwara Y, Iwasaki T, Matsumura K.. (2023) Identification of novel benzimidazole derivatives as highly potent AMPK activators with anti-diabetic profiles., 79 [PMID:36402454] [10.1016/j.bmcl.2022.129059] |
Source
Source(1):