ID: ALA3732329
Max Phase: Preclinical
Molecular Formula: C31H25ClN4O4S
Molecular Weight: 585.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3cccs3)cc2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C31H25ClN4O4S/c1-19-16-34-31(32)35-28(19)22-8-10-23(11-9-22)36(30(40)25-13-12-24(37)15-26(25)38)18-21-6-4-20(5-7-21)17-33-29(39)27-3-2-14-41-27/h2-16,37-38H,17-18H2,1H3,(H,33,39)
Standard InChI Key: QTUKYQAPKFQRDT-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: 585.09 | Molecular Weight (Monoisotopic): 584.1285 | AlogP: 6.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 0.29 | CX LogP: 6.29 | CX LogD: 6.15 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.18 | Np Likeness Score: -1.49 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
