ID: ALA5204759
Chembl Id: CHEMBL5204759
PubChem CID: 168294825
Max Phase: Preclinical
Molecular Formula: C25H31N6NaO6S
Molecular Weight: 544.63
Associated Items:
Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)CCCn1nnnc1C(NCC(O)CC(=O)[O-])c1cccs1)CC2.[Na+]
Standard InChI: InChI=1S/C25H32N6O6S.Na/c1-36-19-11-16-7-9-30(15-17(16)12-20(19)37-2)22(33)6-3-8-31-25(27-28-29-31)24(21-5-4-10-38-21)26-14-18(32)13-23(34)35;/h4-5,10-12,18,24,26,32H,3,6-9,13-15H2,1-2H3,(H,34,35);/q;+1/p-1
Standard InChI Key: LAEDMLAIHDRRCN-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: 544.63 | Molecular Weight (Monoisotopic): 544.2104 | AlogP: 1.63 | #Rotatable Bonds: 13 |
| Polar Surface Area: 151.93 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.20 | CX Basic pKa: 6.83 | CX LogP: -1.35 | CX LogD: -1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -1.40 |
| 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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