ID: ALA3730058
Max Phase: Preclinical
Molecular Formula: C28H26ClN3O6
Molecular Weight: 535.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cc(C)no3)C(=O)c3cc(Cl)c(O)cc3O)cc2)cc1
Standard InChI: InChI=1S/C28H26ClN3O6/c1-17-12-22(38-30-17)16-32(28(36)23-13-24(29)26(34)14-25(23)33)20-8-6-19(7-9-20)27(35)31(2)15-18-4-10-21(37-3)11-5-18/h4-14,33-34H,15-16H2,1-3H3
Standard InChI Key: VKRJGZNMDIROFE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 535.98 | Molecular Weight (Monoisotopic): 535.1510 | AlogP: 5.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.98 | CX Basic pKa: 0.51 | CX LogP: 3.93 | CX LogD: 3.34 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.45 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
