ID: ALA3403328
Chembl Id: CHEMBL3403328
Cas Number: 91308-53-1
PubChem CID: 341400
Max Phase: Preclinical
Molecular Formula: C14H14FNO3S
Molecular Weight: 295.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C14H14FNO3S/c1-2-19-13-7-5-12(6-8-13)16-20(17,18)14-9-3-11(15)4-10-14/h3-10,16H,2H2,1H3
Standard InChI Key: VMVYISXIPPYASR-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: 295.33 | Molecular Weight (Monoisotopic): 295.0678 | AlogP: 3.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.20 | CX Basic pKa: ┄ | CX LogP: 2.80 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -1.97 |
| 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):
