ID: ALA2376275
Chembl Id: CHEMBL2376275
PubChem CID: 73345812
Max Phase: Preclinical
Molecular Formula: C20H17N3O4S
Molecular Weight: 395.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
Standard InChI: InChI=1S/C20H17N3O4S/c21-28(25,26)27-17-8-5-15(6-9-17)22-20(24)23-16-7-10-19-14(12-16)11-13-3-1-2-4-18(13)19/h1-10,12H,11H2,(H2,21,25,26)(H2,22,23,24)
Standard InChI Key: AAHQETWDRQOVIL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 395.44 | Molecular Weight (Monoisotopic): 395.0940 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| 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: 10.68 | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.97 |
| 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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