| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3237496
Max Phase: Preclinical
Molecular Formula: C14H11N5O7S2
Molecular Weight: 425.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
Standard InChI: InChI=1S/C14H11N5O7S2/c15-28(25,26)12-3-1-2-9(6-12)16-14(27)17-13(20)8-4-10(18(21)22)7-11(5-8)19(23)24/h1-7H,(H2,15,25,26)(H2,16,17,20,27)
Standard InChI Key: ZDTGLFZWPQNQRX-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: 425.40 | Molecular Weight (Monoisotopic): 425.0100 | AlogP: 1.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 187.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.73 | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -2.24 |
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):