ID: ALA131496
Chembl Id: CHEMBL131496
PubChem CID: 19098308
Max Phase: Preclinical
Molecular Formula: C4H8BrN5O3S2
Molecular Weight: 237.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.NCC(=O)Nc1nnc(S(N)(=O)=O)s1
Standard InChI: InChI=1S/C4H7N5O3S2.BrH/c5-1-2(10)7-3-8-9-4(13-3)14(6,11)12;/h1,5H2,(H2,6,11,12)(H,7,8,10);1H
Standard InChI Key: YBEUTHKGWSOAAT-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: 237.27 | Molecular Weight (Monoisotopic): 236.9990 | AlogP: -1.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 141.06 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.17 | CX Basic pKa: 8.39 | CX LogP: -3.29 | CX LogD: -3.45 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.52 | Np Likeness Score: -2.48 |
| 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] |
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