| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753623
Max Phase: Preclinical
Molecular Formula: C19H21N3O4S2
Molecular Weight: 419.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nc(CO)cs1
Standard InChI: InChI=1S/C19H21N3O4S2/c23-10-14-11-27-17(20-14)7-8-28(25,26)22-19(24)21-18-15-5-1-3-12(15)9-13-4-2-6-16(13)18/h7-9,11,23H,1-6,10H2,(H2,21,22,24)/b8-7+
Standard InChI Key: QOVFGAGOWDESGJ-BQYQJAHWSA-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: 419.53 | Molecular Weight (Monoisotopic): 419.0973 | AlogP: 2.74 | #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: 1.55 | CX LogP: 2.91 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.81 |
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):