| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856843
Max Phase: Preclinical
Molecular Formula: C18H20N6O5S
Molecular Weight: 432.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc2c(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
Standard InChI: InChI=1S/C18H20N6O5S/c1-3-29-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(26)21-8-12-4-6-13(7-5-12)30(19,27)28/h4-7,9-10H,3,8H2,1-2H3,(H2,19,27,28)(H2,21,23,26)
Standard InChI Key: HVBAWGHCQIJWMH-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase VA 1168 Activities
Carbonic anhydrase I 13240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carbonic anhydrase II 17698 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carbonic anhydrase IX 8255 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carbonic anhydrase XII 6231 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 432.46 | Molecular Weight (Monoisotopic): 432.1216 | AlogP: 1.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 157.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.15 | CX Basic pKa: 0.59 | CX LogP: 0.67 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -2.06 |
References
| 1. Gumus A, Bozdag M, Angeli A, Peat TS, Carta F, Supuran CT, Selleri S.. (2021) Privileged scaffolds in medicinal chemistry: Studies on pyrazolo[1,5-a]pyrimidines on sulfonamide containing Carbonic Anhydrase inhibitors., 49 [PMID:34371130] [10.1016/j.bmcl.2021.128309] |
Source
Source(1):