| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763529
Max Phase: Preclinical
Molecular Formula: C22H21N3O3S2
Molecular Weight: 439.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nc2ccccc2s1
Standard InChI: InChI=1S/C22H21N3O3S2/c26-22(24-21-16-7-3-5-14(16)13-15-6-4-8-17(15)21)25-30(27,28)12-11-20-23-18-9-1-2-10-19(18)29-20/h1-2,9-13H,3-8H2,(H2,24,25,26)/b12-11+
Standard InChI Key: ZGHYQRRPXRUMCT-VAWYXSNFSA-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: 439.56 | Molecular Weight (Monoisotopic): 439.1024 | AlogP: 4.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.16 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: 1.92 | CX LogP: 4.96 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.20 |
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):