| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205393
Max Phase: Preclinical
Molecular Formula: C9H9NO3S
Molecular Weight: 211.24
Associated Items:
Representations
Canonical SMILES: Nc1ccc2c(c1)C=CCS(=O)(=O)O2
Standard InChI: InChI=1S/C9H9NO3S/c10-8-3-4-9-7(6-8)2-1-5-14(11,12)13-9/h1-4,6H,5,10H2
Standard InChI Key: MWCOAHRCCPFMBJ-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase XII 6231 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: 211.24 | Molecular Weight (Monoisotopic): 211.0303 | AlogP: 1.00 | #Rotatable Bonds: 0 |
| Polar Surface Area: 69.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.11 | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.51 | 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):