| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269059
Max Phase: Preclinical
Molecular Formula: C25H24ClFN6O4
Molecular Weight: 526.96
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cc(F)c3c(c2)CC[C@@H]3Nc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cn1
Standard InChI: InChI=1S/C25H24ClFN6O4/c1-33-8-13(7-28-33)12-4-11-2-3-16(20(11)15(27)5-12)29-23-14(26)6-17-24(31-23)32-25(30-17)37-19-10-36-21-18(34)9-35-22(19)21/h4-8,16,18-19,21-22,34H,2-3,9-10H2,1H3,(H2,29,30,31,32)/t16-,18+,19+,21+,22+/m0/s1
Standard InChI Key: HTAHJDZTRZQPMU-JTYVBTRNSA-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: 526.96 | Molecular Weight (Monoisotopic): 526.1532 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.34 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.10 | CX Basic pKa: 1.85 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -0.64 |
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):