| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3358585
Max Phase: Preclinical
Molecular Formula: C13H15ClO3
Molecular Weight: 254.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C(\C(=O)OCC)C(O)c1ccccc1Cl
Standard InChI: InChI=1S/C13H15ClO3/c1-3-9(13(16)17-4-2)12(15)10-7-5-6-8-11(10)14/h3,5-8,12,15H,4H2,1-2H3/b9-3-
Standard InChI Key: SLJQEDCPKMZFCM-OQFOIZHKSA-N
Associated Targets(Human)
Caspase-1 6235 Activities
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 |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 254.71 | Molecular Weight (Monoisotopic): 254.0710 | AlogP: 2.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.39 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -0.08 |
References
| 1. Cocco M, Garella D, Di Stilo A, Borretto E, Stevanato L, Giorgis M, Marini E, Fantozzi R, Miglio G, Bertinaria M.. (2014) Electrophilic warhead-based design of compounds preventing NLRP3 inflammasome-dependent pyroptosis., 57 (24): [PMID:25418070] [10.1021/jm501072b] |
Source
Source(1):