ID: ALA3403326
Chembl Id: CHEMBL3403326
Cas Number: 349624-31-3
PubChem CID: 5157031
Max Phase: Preclinical
Molecular Formula: C14H15FN2O4S2
Molecular Weight: 358.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C14H15FN2O4S2/c15-12-3-7-14(8-4-12)23(20,21)17-10-9-11-1-5-13(6-2-11)22(16,18)19/h1-8,17H,9-10H2,(H2,16,18,19)
Standard InChI Key: KRMNFEOPOVPHRF-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 358.42 | Molecular Weight (Monoisotopic): 358.0457 | AlogP: 0.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.63 | CX Basic pKa: ┄ | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.61 |
| 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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