ID: ALA3732115
Max Phase: Preclinical
Molecular Formula: C25H19Cl2N3O4
Molecular Weight: 496.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
Standard InChI: InChI=1S/C25H19Cl2N3O4/c1-34-22-13-28-25(27)29-23(22)16-7-9-17(10-8-16)30(14-15-5-3-2-4-6-15)24(33)18-11-19(26)21(32)12-20(18)31/h2-13,31-32H,14H2,1H3
Standard InChI Key: LLGHHTDOUJTEOP-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: 496.35 | Molecular Weight (Monoisotopic): 495.0753 | AlogP: 5.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 0.29 | CX LogP: 5.51 | CX LogD: 4.92 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -0.97 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
