| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688179
Max Phase: Preclinical
Molecular Formula: C17H8Cl2F2N4O3S
Molecular Weight: 457.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)cn3)cc2Cl)cc1Cl
Standard InChI: InChI=1S/C17H8Cl2F2N4O3S/c18-12-3-11(2-1-9(12)6-22)28-15-5-14(21)16(4-13(15)19)29(26,27)25-17-23-7-10(20)8-24-17/h1-5,7-8H,(H,23,24,25)
Standard InChI Key: TZYFGTHVWPQCEQ-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: 457.25 | Molecular Weight (Monoisotopic): 455.9662 | AlogP: 4.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.69 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -2.01 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):