| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688191
Max Phase: Preclinical
Molecular Formula: C19H13ClFN3O4S
Molecular Weight: 433.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Cl)c(CO)c1
Standard InChI: InChI=1S/C19H13ClFN3O4S/c20-17-4-2-15(7-13(17)11-25)28-18-5-3-16(8-12(18)9-22)29(26,27)24-19-6-1-14(21)10-23-19/h1-8,10,25H,11H2,(H,23,24)
Standard InChI Key: QXUDVKXUGUNMKE-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: 433.85 | Molecular Weight (Monoisotopic): 433.0299 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.74 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):