| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875979
Max Phase: Preclinical
Molecular Formula: C17H18N6O5S
Molecular Weight: 418.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)O)cnc2c(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cnn12
Standard InChI: InChI=1S/C17H18N6O5S/c1-10-13(16(24)25)8-20-15-14(9-21-23(10)15)22-17(26)19-7-6-11-2-4-12(5-3-11)29(18,27)28/h2-5,8-9H,6-7H2,1H3,(H,24,25)(H2,18,27,28)(H2,19,22,26)
Standard InChI Key: NMDVARAMHFVDHU-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: 418.44 | Molecular Weight (Monoisotopic): 418.1059 | AlogP: 0.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 168.78 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 0.59 | CX LogP: 0.26 | CX LogD: -3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.83 |
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):