ID: ALA3403320
Chembl Id: CHEMBL3403320
PubChem CID: 759573
Max Phase: Preclinical
Molecular Formula: C14H13FN2O3S
Molecular Weight: 308.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C14H13FN2O3S/c15-12-5-3-11(4-6-12)14(18)17-9-10-1-7-13(8-2-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
Standard InChI Key: PGPNFRLJMDWYPX-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Molecular Weight: 308.33 | Molecular Weight (Monoisotopic): 308.0631 | AlogP: 1.40 | #Rotatable Bonds: 4 |
| 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: 10.22 | CX Basic pKa: ┄ | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -1.87 |
| 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] |
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