ID: ALA5281275
Chembl Id: CHEMBL5281275
Max Phase: Preclinical
Molecular Formula: C20H21ClN4O4
Molecular Weight: 416.87
Associated Items:
Canonical SMILES: CN(Cc1ccccc1)c1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
Standard InChI: InChI=1S/C20H21ClN4O4/c1-25(8-11-5-3-2-4-6-11)19-12(21)7-13-18(23-19)24-20(22-13)29-15-10-28-16-14(26)9-27-17(15)16/h2-7,14-17,26H,8-10H2,1H3,(H,22,23,24)/t14-,15-,16-,17-/m1/s1
Standard InChI Key: YILZGRVXPPBWJW-QBPKDAKJSA-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: 416.87 | Molecular Weight (Monoisotopic): 416.1251 | AlogP: 2.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.07 | CX Basic pKa: 0.67 | CX LogP: 3.04 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -0.40 |
| 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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