| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3730484
Max Phase: Preclinical
Molecular Formula: C29H25F2N3O5S
Molecular Weight: 565.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C29H25F2N3O5S/c1-19-13-24(40(38,39)33-17-29(30,31)18-33)15-32-27(19)21-7-9-22(10-8-21)34(16-20-5-3-2-4-6-20)28(37)25-12-11-23(35)14-26(25)36/h2-15,35-36H,16-18H2,1H3
Standard InChI Key: FFQYFHZBUVXVOE-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: 565.60 | Molecular Weight (Monoisotopic): 565.1483 | AlogP: 4.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 1.03 | CX LogP: 4.96 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -1.10 |
References
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source
Source(1):