| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781062
Max Phase: Preclinical
Molecular Formula: C25H34N4O3
Molecular Weight: 438.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCOC)cc32)c1C
Standard InChI: InChI=1S/C25H34N4O3/c1-6-29(7-2)12-11-26-25(31)23-16(3)22(27-17(23)4)15-20-19-14-18(10-13-32-5)8-9-21(19)28-24(20)30/h8-9,14-15,27H,6-7,10-13H2,1-5H3,(H,26,31)(H,28,30)/b20-15-
Standard InChI Key: GRRWNPDZXOTJNA-HKWRFOASSA-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: 438.57 | Molecular Weight (Monoisotopic): 438.2631 | AlogP: 3.38 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.46 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.44 | CX Basic pKa: 9.04 | CX LogP: 2.95 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.75 |
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):