| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4742825
Max Phase: Preclinical
Molecular Formula: C21H25N3O4S2
Molecular Weight: 447.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(O)c1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
Standard InChI: InChI=1S/C21H25N3O4S2/c1-21(2,26)17-12-29-18(22-17)9-10-30(27,28)24-20(25)23-19-15-7-3-5-13(15)11-14-6-4-8-16(14)19/h9-12,26H,3-8H2,1-2H3,(H2,23,24,25)/b10-9+
Standard InChI Key: BYXBXRURHOGHOG-MDZDMXLPSA-N
Associated Targets(Human)
NACHT, LRR and PYD domains-containing protein 3 908 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 447.58 | Molecular Weight (Monoisotopic): 447.1286 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.39 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: 1.42 | CX LogP: 3.91 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -0.72 |
References
| 1. Agarwal S,Pethani JP,Shah HA,Vyas V,Sasane S,Bhavsar H,Bandyopadhyay D,Giri P,Viswanathan K,Jain MR,Sharma R. (2020) Identification of a novel orally bioavailable NLRP3 inflammasome inhibitor., 30 (21.0): [PMID:32980515] [10.1016/j.bmcl.2020.127571] |
Source
Source(1):