| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209434
Max Phase: Preclinical
Molecular Formula: C15H12FN3O4S
Molecular Weight: 349.34
Associated Items:
Representations
Canonical SMILES: COc1cc(S(N)(=O)=O)ccc1-c1nc(-c2cccc(F)c2)no1
Standard InChI: InChI=1S/C15H12FN3O4S/c1-22-13-8-11(24(17,20)21)5-6-12(13)15-18-14(19-23-15)9-3-2-4-10(16)7-9/h2-8H,1H3,(H2,17,20,21)
Standard InChI Key: QWAPQGDUHGMNIZ-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase IV 2163 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 349.34 | Molecular Weight (Monoisotopic): 349.0533 | AlogP: 2.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.63 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -2.05 |
References
| 1. Kumar S, Rulhania S, Jaswal S, Monga V.. (2021) Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors., 209 [PMID:33121862] [10.1016/j.ejmech.2020.112923] |
Source
Source(1):