| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205140
Max Phase: Preclinical
Molecular Formula: C16H11N3O7S
Molecular Weight: 389.35
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)NN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
Standard InChI: InChI=1S/C16H11N3O7S/c17-27(25,26)10-4-1-8(2-5-10)13(20)18-19-14(21)11-6-3-9(16(23)24)7-12(11)15(19)22/h1-7H,(H,18,20)(H,23,24)(H2,17,25,26)
Standard InChI Key: CHTDZQLORQKFFG-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase IV 2163 Activities
Carbonic anhydrase IX 8255 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 389.35 | Molecular Weight (Monoisotopic): 389.0318 | AlogP: -0.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 163.94 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: | CX LogP: 0.22 | CX LogD: -3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.17 |
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):