ID: ALA3727595
Max Phase: Preclinical
Molecular Formula: C22H17ClN4O4S
Molecular Weight: 468.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cnc(Cl)nc1-c1ccc(N(Cc2cnsc2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C22H17ClN4O4S/c1-31-19-10-24-22(23)26-20(19)14-2-4-15(5-3-14)27(11-13-9-25-32-12-13)21(30)17-7-6-16(28)8-18(17)29/h2-10,12,28-29H,11H2,1H3
Standard InChI Key: ZBEYKNGCVKIDQV-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: 468.92 | Molecular Weight (Monoisotopic): 468.0659 | AlogP: 4.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 1.66 | CX LogP: 3.88 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.86 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
