| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688188
Max Phase: Preclinical
Molecular Formula: C19H9ClF2N4O3S
Molecular Weight: 446.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(C#N)c(Cl)c1
Standard InChI: InChI=1S/C19H9ClF2N4O3S/c20-16-6-13(7-17(22)15(16)9-24)29-18-3-2-14(5-11(18)8-23)30(27,28)26-19-4-1-12(21)10-25-19/h1-7,10H,(H,25,26)
Standard InChI Key: RDUBAKNJMGVGLP-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: 446.82 | Molecular Weight (Monoisotopic): 446.0052 | AlogP: 4.35 | #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: 7.17 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.88 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):