ID: ALA5197794
Chembl Id: CHEMBL5197794
PubChem CID: 168288971
Max Phase: Preclinical
Molecular Formula: C21H25N6NaO4S
Molecular Weight: 458.54
Associated Items:
Canonical SMILES: O=C([O-])CC(O)CNC(c1cccs1)c1nnnn1CCCC(=O)NCc1ccccc1.[Na+]
Standard InChI: InChI=1S/C21H26N6O4S.Na/c28-16(12-19(30)31)14-23-20(17-8-5-11-32-17)21-24-25-26-27(21)10-4-9-18(29)22-13-15-6-2-1-3-7-15;/h1-3,5-8,11,16,20,23,28H,4,9-10,12-14H2,(H,22,29)(H,30,31);/q;+1/p-1
Standard InChI Key: BEDBMMMMECNUNH-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.54 | Molecular Weight (Monoisotopic): 458.1736 | AlogP: 1.35 | #Rotatable Bonds: 13 |
| Polar Surface Area: 142.26 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.20 | CX Basic pKa: 6.83 | CX LogP: -1.30 | CX LogD: -1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.64 |
| 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] |
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