ID: ALA3403324
Chembl Id: CHEMBL3403324
Cas Number: 91662-92-9
PubChem CID: 2525511
Max Phase: Preclinical
Molecular Formula: C14H16N2O4S2
Molecular Weight: 340.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
Standard InChI: InChI=1S/C14H16N2O4S2/c1-11-2-6-14(7-3-11)22(19,20)16-10-12-4-8-13(9-5-12)21(15,17)18/h2-9,16H,10H2,1H3,(H2,15,17,18)
Standard InChI Key: DNYFCUFOECQFGV-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: 340.43 | Molecular Weight (Monoisotopic): 340.0551 | AlogP: 1.12 | #Rotatable Bonds: 5 |
| 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: 9.97 | CX Basic pKa: ┄ | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.54 |
| 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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