| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688190
Max Phase: Preclinical
Molecular Formula: C17H12ClF2N3O4S
Molecular Weight: 427.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(F)cn1)c1ccc(Oc2cnc(CO)c(Cl)c2)cc1F
Standard InChI: InChI=1S/C17H12ClF2N3O4S/c18-13-5-12(8-21-15(13)9-24)27-11-2-3-16(14(20)6-11)28(25,26)23-17-4-1-10(19)7-22-17/h1-8,24H,9H2,(H,22,23)
Standard InChI Key: SFYSDPWAVSQNHN-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: 427.82 | Molecular Weight (Monoisotopic): 427.0205 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.41 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.95 | CX Basic pKa: 2.34 | CX LogP: 2.32 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.66 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):