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ID: ALA3729164
Max Phase: Preclinical
Molecular Formula: C25H19Cl2N3O3
Molecular Weight: 480.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(Cl)c2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C25H19Cl2N3O3/c1-15-13-28-25(27)29-23(15)17-5-7-19(8-6-17)30(14-16-3-2-4-18(26)11-16)24(33)21-10-9-20(31)12-22(21)32/h2-13,31-32H,14H2,1H3
Standard InChI Key: KUUZLDUCOUHSFK-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: 480.35 | Molecular Weight (Monoisotopic): 479.0803 | AlogP: 6.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 0.29 | CX LogP: 6.18 | CX LogD: 6.04 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.23 |
References
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source
Source(1):