ID: ALA3403319
Chembl Id: CHEMBL3403319
Cas Number: 311800-80-3
PubChem CID: 684981
Max Phase: Preclinical
Molecular Formula: C13H11FN2O3S
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C13H11FN2O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,(H,16,17)(H2,15,18,19)
Standard InChI Key: SWJJWJLTFFSLLV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 294.31 | Molecular Weight (Monoisotopic): 294.0474 | AlogP: 1.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.27 | CX Basic pKa: ┄ | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -2.01 |
| 1. Al-Rashida M, Ejaz SA, Ali S, Shaukat A, Hamayoun M, Ahmed M, Iqbal J.. (2015) Diarylsulfonamides and their bioisosteres as dual inhibitors of alkaline phosphatase and carbonic anhydrase: Structure activity relationship and molecular modelling studies., 23 (10): [PMID:25865133] [10.1016/j.bmc.2015.03.054] |
Source(1):
