ID: ALA2376273
Chembl Id: CHEMBL2376273
PubChem CID: 482060
Max Phase: Preclinical
Molecular Formula: C15H17N3O3S
Molecular Weight: 319.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1
Standard InChI: InChI=1S/C15H17N3O3S/c16-22(20,21)14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
Standard InChI Key: PLJMQXCJAOTORD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 319.39 | Molecular Weight (Monoisotopic): 319.0991 | AlogP: 1.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.29 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.25 | CX Basic pKa: ┄ | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.71 |
| 1. Vullo D, Leewattanapasuk W, Mühlschlegel FA, Mastrolorenzo A, Capasso C, Supuran CT.. (2013) Carbonic anhydrase inhibitors: inhibition of the β-class enzyme from the pathogenic yeast Candida glabrata with sulfonamides, sulfamates and sulfamides., 23 (9): [PMID:23511020] [10.1016/j.bmcl.2013.02.092] |
Source(1):
