| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688186
Max Phase: Preclinical
Molecular Formula: C20H13ClN4O3S
Molecular Weight: 424.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(C#N)c(Cl)c3)c(C#N)c2)nc1
Standard InChI: InChI=1S/C20H13ClN4O3S/c1-13-2-7-20(24-12-13)25-29(26,27)17-5-6-19(15(8-17)11-23)28-16-4-3-14(10-22)18(21)9-16/h2-9,12H,1H3,(H,24,25)
Standard InChI Key: OBZBDAGBDGWETH-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 12 799 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 424.87 | Molecular Weight (Monoisotopic): 424.0397 | AlogP: 4.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.23 | CX Basic pKa: 0.88 | CX LogP: 4.17 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -1.89 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):