ID: ALA2376274
Chembl Id: CHEMBL2376274
PubChem CID: 73354879
Max Phase: Preclinical
Molecular Formula: C14H15N3O4S
Molecular Weight: 321.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccc2)cc1
Standard InChI: InChI=1S/C14H15N3O4S/c15-22(19,20)21-13-8-6-12(7-9-13)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,19,20)(H2,16,17,18)
Standard InChI Key: FKGXDNDHTBWNCM-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 321.36 | Molecular Weight (Monoisotopic): 321.0783 | AlogP: 1.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.75 | CX Basic pKa: ┄ | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.48 |
| 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] |
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