ID: ALA3730054
Max Phase: Preclinical
Molecular Formula: C31H31ClN4O5
Molecular Weight: 575.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCN3CCOCC3)c2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C31H31ClN4O5/c1-21-19-33-31(32)34-29(21)23-5-7-24(8-6-23)36(30(39)27-10-9-25(37)18-28(27)38)20-22-3-2-4-26(17-22)41-16-13-35-11-14-40-15-12-35/h2-10,17-19,37-38H,11-16,20H2,1H3
Standard InChI Key: LNBYJUPTVFIGQB-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: 575.07 | Molecular Weight (Monoisotopic): 574.1983 | AlogP: 5.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.25 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.85 | CX Basic pKa: 6.63 | CX LogP: 5.00 | CX LogD: 5.01 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -1.37 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
