ID: ALA5274223
Chembl Id: CHEMBL5274223
Max Phase: Preclinical
Molecular Formula: C20H18ClF3N4O4
Molecular Weight: 470.84
Associated Items:
Canonical SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(NCc3ccccc3C(F)(F)F)c(Cl)cc2[nH]1
Standard InChI: InChI=1S/C20H18ClF3N4O4/c21-11-5-12-18(27-17(11)25-6-9-3-1-2-4-10(9)20(22,23)24)28-19(26-12)32-14-8-31-15-13(29)7-30-16(14)15/h1-5,13-16,29H,6-8H2,(H2,25,26,27,28)/t13-,14-,15-,16-/m1/s1
Standard InChI Key: QTEJJSDAHBYPJY-KLHDSHLOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 470.84 | Molecular Weight (Monoisotopic): 470.0969 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.11 | CX Basic pKa: 0.69 | CX LogP: 3.28 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.60 |
| 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] |
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