| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3237499
Max Phase: Preclinical
Molecular Formula: C12H17N3O3S2
Molecular Weight: 315.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)NC(=S)Nc1cccc(S(N)(=O)=O)c1
Standard InChI: InChI=1S/C12H17N3O3S2/c1-12(2,3)10(16)15-11(19)14-8-5-4-6-9(7-8)20(13,17)18/h4-7H,1-3H3,(H2,13,17,18)(H2,14,15,16,19)
Standard InChI Key: HZUCRYLDSQEPQC-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: 315.42 | Molecular Weight (Monoisotopic): 315.0711 | AlogP: 1.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -2.31 |
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):