| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3729144
Max Phase: Preclinical
Molecular Formula: C31H31ClN4O4
Molecular Weight: 559.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1CCN(Cc2ccc(CN(C(=O)c3ccc(O)cc3O)c3ccc(-c4nc(Cl)ncc4C)cc3)cc2)C1
Standard InChI: InChI=1S/C31H31ClN4O4/c1-20-16-33-31(32)34-29(20)23-7-9-24(10-8-23)36(30(39)27-12-11-25(37)15-28(27)38)18-22-5-3-21(4-6-22)17-35-14-13-26(19-35)40-2/h3-12,15-16,26,37-38H,13-14,17-19H2,1-2H3
Standard InChI Key: WYUKVGVZYSCCDJ-UHFFFAOYSA-N
Associated Targets(Human)
PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
PDK2 Tchem Pyruvate dehydrogenase kinase (522 Activities)
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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: 559.07 | Molecular Weight (Monoisotopic): 558.2034 | AlogP: 5.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.02 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.78 | CX Basic pKa: 8.73 | CX LogP: 4.34 | CX LogD: 4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.27 | Np Likeness Score: -1.10 |
References
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source
Source(1):