| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291316
Max Phase: Preclinical
Molecular Formula: C21H20ClFN4O4
Molecular Weight: 446.87
Associated Items:
Representations
Canonical SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(N[C@H]3CCc4cccc(F)c43)c(Cl)cc2[nH]1
Standard InChI: InChI=1S/C21H20ClFN4O4/c22-10-6-13-20(26-19(10)24-12-5-4-9-2-1-3-11(23)16(9)12)27-21(25-13)31-15-8-30-17-14(28)7-29-18(15)17/h1-3,6,12,14-15,17-18,28H,4-5,7-8H2,(H2,24,25,26,27)/t12-,14+,15+,17+,18+/m0/s1
Standard InChI Key: SZCMGPNNNJOHBC-DILNWQEPSA-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: 446.87 | Molecular Weight (Monoisotopic): 446.1157 | AlogP: 2.76 | #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: 3.09 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -0.26 |
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):