ID: ALA3728280
Max Phase: Preclinical
Molecular Formula: C24H24N2O4
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C(=O)N(Cc2ccccc2)c2ccc(C(=O)N(C)C)cc2)c(O)cc1O
Standard InChI: InChI=1S/C24H24N2O4/c1-16-13-20(22(28)14-21(16)27)24(30)26(15-17-7-5-4-6-8-17)19-11-9-18(10-12-19)23(29)25(2)3/h4-14,27-28H,15H2,1-3H3
Standard InChI Key: HSRXRPVIBOXEKS-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: 404.47 | Molecular Weight (Monoisotopic): 404.1736 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.23 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.99 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
