| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3729356
Max Phase: Preclinical
Molecular Formula: C36H35N3O4
Molecular Weight: 573.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(OCCN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C36H35N3O4/c1-25-22-28-6-2-3-7-33(28)37-35(25)27-10-12-29(13-11-27)39(36(42)32-17-14-30(40)23-34(32)41)24-26-8-15-31(16-9-26)43-21-20-38-18-4-5-19-38/h2-3,6-17,22-23,40-41H,4-5,18-21,24H2,1H3
Standard InChI Key: VAEZIOUPBWPWKT-UHFFFAOYSA-N
Associated Targets(Human)
PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
PDK2 Tchem Pyruvate dehydrogenase kinase (522 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: Small molecule | 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: 573.69 | Molecular Weight (Monoisotopic): 573.2628 | AlogP: 6.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.13 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.80 | CX Basic pKa: 8.89 | CX LogP: 5.82 | CX LogD: 5.52 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.20 | Np Likeness Score: -1.03 |
References
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source
Source(1):