| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3688180
Max Phase: Preclinical
Molecular Formula: C17H9Cl2FN4O3S
Molecular Weight: 439.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3cccnn3)cc2Cl)cc1Cl
Standard InChI: InChI=1S/C17H9Cl2FN4O3S/c18-12-6-11(4-3-10(12)9-21)27-15-8-14(20)16(7-13(15)19)28(25,26)24-17-2-1-5-22-23-17/h1-8H,(H,23,24)
Standard InChI Key: BFOOBDUZBJPRAF-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: 439.26 | Molecular Weight (Monoisotopic): 437.9756 | AlogP: 4.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.97 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.53 | CX Basic pKa: 0.36 | CX LogP: 3.57 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -2.21 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):