| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188863
Max Phase: Preclinical
Molecular Formula: C24H35N6NaO4
Molecular Weight: 472.59
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C[C@@H](NCC(O)CC(=O)[O-])c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]
Standard InChI: InChI=1S/C24H36N6O4.Na/c1-24(2,3)14-20(25-15-19(31)13-22(33)34)23-26-27-28-30(23)11-6-9-21(32)29-12-10-17-7-4-5-8-18(17)16-29;/h4-5,7-8,19-20,25,31H,6,9-16H2,1-3H3,(H,33,34);/q;+1/p-1/t19?,20-;/m1./s1
Standard InChI Key: FCWGEYDEKGZDRT-TVEITMRYSA-M
Associated Targets(Human)
Caspase-1 6235 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: 472.59 | Molecular Weight (Monoisotopic): 472.2798 | AlogP: 1.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 133.47 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 7.74 | CX LogP: -0.87 | CX LogD: -1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.23 |
References
| 1. Ulgheri F, Spanu P, Deligia F, Loriga G, Fuggetta MP, de Haan I, Chandgudge A, Groves M, Domling A.. (2022) Design, synthesis and biological evaluation of 1,5-disubstituted α-amino tetrazole derivatives as non-covalent inflammasome-caspase-1 complex inhibitors with potential application against immune and inflammatory disorders., 229 [PMID:34823899] [10.1016/j.ejmech.2021.114002] |
Source
Source(1):