| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688184
Max Phase: Preclinical
Molecular Formula: C18H10ClF3N4O4S
Molecular Weight: 470.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(OC(F)F)c(Cl)c1
Standard InChI: InChI=1S/C18H10ClF3N4O4S/c19-14-6-12(9-25-17(14)30-18(21)22)29-15-3-2-13(5-10(15)7-23)31(27,28)26-16-4-1-11(20)8-24-16/h1-6,8-9,18H,(H,24,26)
Standard InChI Key: TUWHIZQEQOBTFV-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: 470.82 | Molecular Weight (Monoisotopic): 470.0063 | AlogP: 4.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 0.86 | CX LogP: 4.09 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -2.10 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):