| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4799798
Max Phase: Preclinical
Molecular Formula: C23H29FN4O2
Molecular Weight: 412.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C)c3ccc(F)cc32)c1C
Standard InChI: InChI=1S/C23H29FN4O2/c1-6-28(7-2)11-10-25-22(29)21-14(3)19(26-15(21)4)13-18-17-12-16(24)8-9-20(17)27(5)23(18)30/h8-9,12-13,26H,6-7,10-11H2,1-5H3,(H,25,29)/b18-13-
Standard InChI Key: VOTACWIYVADJLC-AQTBWJFISA-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 |
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K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 412.51 | Molecular Weight (Monoisotopic): 412.2275 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.04 | CX LogP: 2.79 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.34 |
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):