| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3728220
Max Phase: Preclinical
Molecular Formula: C28H24N4O5S3
Molecular Weight: 592.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2cnsc2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C28H24N4O5S3/c1-18-11-24(40(36,37)31-14-23-3-2-10-38-23)15-29-27(18)20-4-6-21(7-5-20)32(16-19-13-30-39-17-19)28(35)25-9-8-22(33)12-26(25)34/h2-13,15,17,31,33-34H,14,16H2,1H3
Standard InChI Key: FBRKPMZCQHNIJI-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 |
|---|
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: 592.72 | Molecular Weight (Monoisotopic): 592.0909 | AlogP: 5.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 132.72 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.82 | CX Basic pKa: 1.74 | CX LogP: 4.81 | CX LogD: 4.67 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -1.59 |
References
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source
Source(1):