| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3237501
Max Phase: Preclinical
Molecular Formula: C17H13N3O5S2
Molecular Weight: 403.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc3ccccc3oc2=O)cc1
Standard InChI: InChI=1S/C17H13N3O5S2/c18-27(23,24)12-7-5-11(6-8-12)19-17(26)20-15(21)13-9-10-3-1-2-4-14(10)25-16(13)22/h1-9H,(H2,18,23,24)(H2,19,20,21,26)
Standard InChI Key: CQTRTOJETUBRNO-UHFFFAOYSA-N
Associated Targets(non-human)
Carbonic anhydrase II 205 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 403.44 | Molecular Weight (Monoisotopic): 403.0297 | AlogP: 1.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 131.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.74 |
References
| 1. Zaib S, Saeed A, Stolte K, Flörke U, Shahid M, Iqbal J.. (2014) New aminobenzenesulfonamide-thiourea conjugates: synthesis and carbonic anhydrase inhibition and docking studies., 78 [PMID:24681391] [10.1016/j.ejmech.2014.03.023] |
Source
Source(1):