Standard InChI: InChI=1S/C28H28ClFN2O4S/c1-3-16-31-37(34,35)26-12-5-21(6-13-26)15-17-32(28(33)22-7-10-25(30)11-8-22)20-23-19-24(29)9-14-27(23)36-18-4-2/h1,5-14,19,31H,4,15-18,20H2,2H3
Standard InChI Key: XUDDOZDERLRZIJ-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
NACHT, LRR and PYD domains-containing protein 3 908 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
NACHT, LRR and PYD domains-containing protein 3 641 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
J774.A1 2436 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
NLR family CARD domain-containing protein 4 37 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Interferon-inducible protein AIM2 37 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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: 543.06
Molecular Weight (Monoisotopic): 542.1442
AlogP: 5.06
#Rotatable Bonds: 12
Polar Surface Area: 75.71
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 2
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.13
CX Basic pKa:
CX LogP: 5.54
CX LogD: 5.53
Aromatic Rings: 3
Heavy Atoms: 37
QED Weighted: 0.32
Np Likeness Score: -1.87
References
1.Xu Y, Xu Y, Blevins H, Guo C, Biby S, Wang XY, Wang C, Zhang S.. (2022) Development of sulfonamide-based NLRP3 inhibitors: Further modifications and optimization through structure-activity relationship studies., 238 [PMID:35635948][10.1016/j.ejmech.2022.114468]
