| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799580
Max Phase: Preclinical
Molecular Formula: C21H25FN4O2
Molecular Weight: 384.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCN(C)C
Standard InChI: InChI=1S/C21H25FN4O2/c1-12-18(11-16-15-10-14(22)6-7-17(15)25-20(16)27)24-13(2)19(12)21(28)23-8-5-9-26(3)4/h6-7,10-11,24H,5,8-9H2,1-4H3,(H,23,28)(H,25,27)/b16-11-
Standard InChI Key: CBVYRMZAJKSDGJ-WJDWOHSUSA-N
Associated Targets(Human)
AMP-activated protein kinase, alpha-1 subunit 2493 Activities
AMP-activated protein kinase, alpha-2 subunit 1328 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 384.46 | Molecular Weight (Monoisotopic): 384.1962 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.23 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 9.29 | CX LogP: 2.27 | CX LogD: 0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.05 |
References
| 1. Matheson CJ,Casalvieri KA,Backos DS,Minhajuddin M,Jordan CT,Reigan P. (2020) Substituted oxindol-3-ylidenes as AMP-activated protein kinase (AMPK) inhibitors., 197 [PMID:32334266] [10.1016/j.ejmech.2020.112316] |
Source
Source(1):