ID: ALA3403321
Chembl Id: CHEMBL3403321
Cas Number: 25206-90-0
PubChem CID: 2683003
Max Phase: Preclinical
Molecular Formula: C15H15FN2O3S
Molecular Weight: 322.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C15H15FN2O3S/c16-13-5-3-12(4-6-13)15(19)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H,18,19)(H2,17,20,21)
Standard InChI Key: HDQXAFQPYXHOLD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 322.36 | Molecular Weight (Monoisotopic): 322.0787 | AlogP: 1.45 | #Rotatable Bonds: 5 |
| 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: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -1.58 |
| 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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