ID: ALA3403329
Chembl Id: CHEMBL3403329
Cas Number: 1153-47-5
PubChem CID: 284083
Max Phase: Preclinical
Molecular Formula: C15H17NO3S
Molecular Weight: 291.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C15H17NO3S/c1-3-19-14-8-6-13(7-9-14)16-20(17,18)15-10-4-12(2)5-11-15/h4-11,16H,3H2,1-2H3
Standard InChI Key: FTVOUBSCXARJAK-UHFFFAOYSA-N
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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: 291.37 | Molecular Weight (Monoisotopic): 291.0929 | AlogP: 3.19 | #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: 8.24 | CX Basic pKa: ┄ | CX LogP: 3.17 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -1.72 |
| 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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