ID: ALA335243
Chembl Id: CHEMBL335243
PubChem CID: 15041392
Max Phase: Preclinical
Molecular Formula: C12H13N5O5S2
Molecular Weight: 371.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1nnc(NC(=O)CNC(=O)OCc2ccccc2)s1
Standard InChI: InChI=1S/C12H13N5O5S2/c13-24(20,21)12-17-16-10(23-12)15-9(18)6-14-11(19)22-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,19)(H2,13,20,21)(H,15,16,18)
Standard InChI Key: UONKGWKBFFDNKI-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: 371.40 | Molecular Weight (Monoisotopic): 371.0358 | AlogP: 0.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 153.37 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.45 | CX Basic pKa: ┄ | CX LogP: 0.20 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.94 |
| 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):
