ID: ALA129880
Chembl Id: CHEMBL129880
PubChem CID: 44353791
Max Phase: Preclinical
Molecular Formula: C13H15N5O5S2
Molecular Weight: 385.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nnc(S(N)(=O)=O)s1
Standard InChI: InChI=1S/C13H15N5O5S2/c1-8(15-12(20)23-7-9-5-3-2-4-6-9)10(19)16-11-17-18-13(24-11)25(14,21)22/h2-6,8H,7H2,1H3,(H,15,20)(H2,14,21,22)(H,16,17,19)/t8-/m0/s1
Standard InChI Key: LDSQYMGVIRVRIS-QMMMGPOBSA-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: 385.43 | Molecular Weight (Monoisotopic): 385.0515 | AlogP: 0.44 | #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: 6.43 | CX Basic pKa: ┄ | CX LogP: 0.77 | CX LogD: -0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.73 |
| 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):
