| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187212
Max Phase: Preclinical
Molecular Formula: C24H35N6NaO6
Molecular Weight: 504.59
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)CCCn1nnnc1C(NCC(O)CC(=O)[O-])C(C)C)CC2.[Na+]
Standard InChI: InChI=1S/C24H36N6O6.Na/c1-15(2)23(25-13-18(31)12-22(33)34)24-26-27-28-30(24)8-5-6-21(32)29-9-7-16-10-19(35-3)20(36-4)11-17(16)14-29;/h10-11,15,18,23,25,31H,5-9,12-14H2,1-4H3,(H,33,34);/q;+1/p-1
Standard InChI Key: UQBZOKSKNURACI-UHFFFAOYSA-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: 504.59 | Molecular Weight (Monoisotopic): 504.2696 | AlogP: 1.18 | #Rotatable Bonds: 13 |
| Polar Surface Area: 151.93 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 7.76 | CX LogP: -1.85 | CX LogD: -1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -1.02 |
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):