| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5175501
Max Phase: Preclinical
Molecular Formula: C23H27N6NaO4
Molecular Weight: 452.52
Associated Items:
Representations
Canonical SMILES: O=C([O-])CC(O)CN[C@@H](c1ccccc1)c1nnnn1CCCC(=O)NCc1ccccc1.[Na+]
Standard InChI: InChI=1S/C23H28N6O4.Na/c30-19(14-21(32)33)16-25-22(18-10-5-2-6-11-18)23-26-27-28-29(23)13-7-12-20(31)24-15-17-8-3-1-4-9-17;/h1-6,8-11,19,22,25,30H,7,12-16H2,(H,24,31)(H,32,33);/q;+1/p-1/t19?,22-;/m0./s1
Standard InChI Key: HVVKTBLAFDTGJX-AWGHRKLTSA-M
Associated Targets(Human)
CASP1 Tchem 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: 452.52 | Molecular Weight (Monoisotopic): 452.2172 | AlogP: 1.28 | #Rotatable Bonds: 13 |
| Polar Surface Area: 142.26 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: 6.82 | CX LogP: -1.27 | CX LogD: -1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -1.24 |
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):