| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795330
Max Phase: Preclinical
Molecular Formula: C26H35N5O3
Molecular Weight: 465.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCNC(C)=O)cc32)c1C
Standard InChI: InChI=1S/C26H35N5O3/c1-6-31(7-2)13-12-28-26(34)24-16(3)23(29-17(24)4)15-21-20-14-19(10-11-27-18(5)32)8-9-22(20)30-25(21)33/h8-9,14-15,29H,6-7,10-13H2,1-5H3,(H,27,32)(H,28,34)(H,30,33)/b21-15-
Standard InChI Key: BZYRCHBRDGOULK-QNGOZBTKSA-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: 465.60 | Molecular Weight (Monoisotopic): 465.2740 | AlogP: 2.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 106.33 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 9.04 | CX LogP: 2.02 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.78 |
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):