| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785831
Max Phase: Preclinical
Molecular Formula: C24H32N4O2
Molecular Weight: 408.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C
Standard InChI: InChI=1S/C24H32N4O2/c1-6-17-9-10-18-19(23(29)27-21(18)13-17)14-20-15(4)22(16(5)26-20)24(30)25-11-12-28(7-2)8-3/h9-10,13-14,26H,6-8,11-12H2,1-5H3,(H,25,30)(H,27,29)/b19-14-
Standard InChI Key: VPTABURBHBIBLY-RGEXLXHISA-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: 408.55 | Molecular Weight (Monoisotopic): 408.2525 | AlogP: 3.76 | #Rotatable Bonds: 8 |
| 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: 11.29 | CX Basic pKa: 9.04 | CX LogP: 3.74 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -0.87 |
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):