| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777050
Max Phase: Preclinical
Molecular Formula: C14H9F6N3O3S2
Molecular Weight: 445.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)NS(=O)(=O)/C=C/c1nccs1
Standard InChI: InChI=1S/C14H9F6N3O3S2/c15-13(16,17)8-1-2-9(14(18,19)20)10(7-8)22-12(24)23-28(25,26)6-3-11-21-4-5-27-11/h1-7H,(H2,22,23,24)/b6-3+
Standard InChI Key: MVDKSHNFKYUWMW-ZZXKWVIFSA-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: 445.37 | Molecular Weight (Monoisotopic): 444.9990 | AlogP: 4.30 | #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: 3.66 | CX Basic pKa: 2.48 | CX LogP: 3.15 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.76 |
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):