ID: ALA129895
Chembl Id: CHEMBL129895
PubChem CID: 44353753
Max Phase: Preclinical
Molecular Formula: C7H12N4O4S2
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)COC(=O)Nc1nnc(S(N)(=O)=O)s1
Standard InChI: InChI=1S/C7H12N4O4S2/c1-4(2)3-15-6(12)9-5-10-11-7(16-5)17(8,13)14/h4H,3H2,1-2H3,(H2,8,13,14)(H,9,10,12)
Standard InChI Key: VUSMZETXKXTJMT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 280.33 | Molecular Weight (Monoisotopic): 280.0300 | AlogP: 0.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.88 | CX Basic pKa: ┄ | CX LogP: 0.82 | CX LogD: 0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -2.03 |
| 1. Jayaweera GA, MacNeil SA, Trager SF, Blackburn G. (1991) Synthesis of 2-substituted-1,3,4-thiadiazole-5-sulphonamides as novel water-soluble inhibitors of carbonic anhydrase, 1 (8): [10.1016/S0960-894X(00)80266-8] |
Source(1):
