ID: ALA3403323
Chembl Id: CHEMBL3403323
Cas Number: 92386-68-0
PubChem CID: 774518
Max Phase: Preclinical
Molecular Formula: C13H14N2O4S2
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
Standard InChI: InChI=1S/C13H14N2O4S2/c1-10-2-6-13(7-3-10)21(18,19)15-11-4-8-12(9-5-11)20(14,16)17/h2-9,15H,1H3,(H2,14,16,17)
Standard InChI Key: PIDIMIVLSCDEIN-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: 326.40 | Molecular Weight (Monoisotopic): 326.0395 | AlogP: 1.44 | #Rotatable Bonds: 4 |
| 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: 7.66 | CX Basic pKa: ┄ | CX LogP: 1.58 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -1.64 |
| 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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