| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5170662
Max Phase: Preclinical
Molecular Formula: C15H11FO3S
Molecular Weight: 290.31
Associated Items:
Representations
Canonical SMILES: O=S1(=O)CC=Cc2ccc(-c3ccc(F)cc3)cc2O1
Standard InChI: InChI=1S/C15H11FO3S/c16-14-7-5-11(6-8-14)13-4-3-12-2-1-9-20(17,18)19-15(12)10-13/h1-8,10H,9H2
Standard InChI Key: YPJIOQROYSMZJM-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase XII 6231 Activities
Carbonic anhydrase I 13240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Carbonic anhydrase II 17698 Activities
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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: 290.31 | Molecular Weight (Monoisotopic): 290.0413 | AlogP: 3.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -0.27 |
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):