| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3730908
Max Phase: Preclinical
Molecular Formula: C37H34ClN5O6
Molecular Weight: 680.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)[C@H](C)NC(=O)OCc3ccccc3)cc2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C37H34ClN5O6/c1-23-19-40-36(38)42-33(23)28-12-14-29(15-13-28)43(35(47)31-17-16-30(44)18-32(31)45)21-26-10-8-25(9-11-26)20-39-34(46)24(2)41-37(48)49-22-27-6-4-3-5-7-27/h3-19,24,44-45H,20-22H2,1-2H3,(H,39,46)(H,41,48)/t24-/m0/s1
Standard InChI Key: LSEQOPAXXJYNDG-DEOSSOPVSA-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: 680.16 | Molecular Weight (Monoisotopic): 679.2198 | AlogP: 6.29 | #Rotatable Bonds: 11 |
| Polar Surface Area: 153.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 0.27 | CX LogP: 6.33 | CX LogD: 6.19 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.12 | Np Likeness Score: -1.02 |
References
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source
Source(1):