| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5177960
Max Phase: Preclinical
Molecular Formula: C26H39N6NaO6
Molecular Weight: 532.64
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)CCCn1nnnc1C(CC(C)(C)C)NCC(O)CC(=O)[O-])CC2.[Na+]
Standard InChI: InChI=1S/C26H40N6O6.Na/c1-26(2,3)14-20(27-15-19(33)13-24(35)36)25-28-29-30-32(25)9-6-7-23(34)31-10-8-17-11-21(37-4)22(38-5)12-18(17)16-31;/h11-12,19-20,27,33H,6-10,13-16H2,1-5H3,(H,35,36);/q;+1/p-1
Standard InChI Key: HKBGRGZVJOBIGB-UHFFFAOYSA-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: 532.64 | Molecular Weight (Monoisotopic): 532.3009 | AlogP: 1.96 | #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: 4.10 | CX Basic pKa: 7.74 | CX LogP: -1.18 | CX LogD: -1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -0.96 |
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):