ID: ALA336554
Chembl Id: CHEMBL336554
PubChem CID: 18642236
Max Phase: Preclinical
Molecular Formula: C5H10BrN5O3S2
Molecular Weight: 251.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.C[C@H](N)C(=O)Nc1nnc(S(N)(=O)=O)s1
Standard InChI: InChI=1S/C5H9N5O3S2.BrH/c1-2(6)3(11)8-4-9-10-5(14-4)15(7,12)13;/h2H,6H2,1H3,(H2,7,12,13)(H,8,9,11);1H/t2-;/m0./s1
Standard InChI Key: VNUQKDFZLNFKST-DKWTVANSSA-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: 251.29 | Molecular Weight (Monoisotopic): 251.0147 | AlogP: -1.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 141.06 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.15 | CX Basic pKa: 8.62 | CX LogP: -2.76 | CX LogD: -2.92 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: -2.22 |
| 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):
