| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4788376
Max Phase: Preclinical
Molecular Formula: C25H31N5O2
Molecular Weight: 433.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCC#N)cc32)c1C
Standard InChI: InChI=1S/C25H31N5O2/c1-5-30(6-2)13-12-27-25(32)23-16(3)22(28-17(23)4)15-20-19-14-18(8-7-11-26)9-10-21(19)29-24(20)31/h9-10,14-15,28H,5-8,12-13H2,1-4H3,(H,27,32)(H,29,31)/b20-15-
Standard InChI Key: PIPKBPQXMOCACO-HKWRFOASSA-N
Associated Targets(Human)
AMP-activated protein kinase, alpha-1 subunit 2493 Activities
AMP-activated protein kinase, alpha-2 subunit 1328 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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K562 73714 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 433.56 | Molecular Weight (Monoisotopic): 433.2478 | AlogP: 3.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 101.02 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 9.04 | CX LogP: 2.92 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.86 |
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):