Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5198785
Max Phase: Preclinical
Molecular Formula: C29H24N2O5
Molecular Weight: 480.52
Associated Items:
ID: ALA5198785
Max Phase: Preclinical
Molecular Formula: C29H24N2O5
Molecular Weight: 480.52
Associated Items:
Canonical SMILES: COc1cc(/C=C/c2ccc(NC(=O)c3cccc4ccccc34)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
Standard InChI: InChI=1S/C29H24N2O5/c1-35-24-18-22(26(16-17-31(33)34)28(19-24)36-2)13-10-20-11-14-23(15-12-20)30-29(32)27-9-5-7-21-6-3-4-8-25(21)27/h3-19H,1-2H3,(H,30,32)/b13-10+,17-16+
Standard InChI Key: MLSCAKAJQCLPAV-VTRAWOOYSA-N
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 480.52 | Molecular Weight (Monoisotopic): 480.1685 | AlogP: 6.53 | #Rotatable Bonds: 8 |
Polar Surface Area: 90.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.24 | CX LogD: 6.24 |
Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.18 | Np Likeness Score: -0.45 |
1. Zhang XX, Diao LZ, Chen LZ, Ma D, Wang YM, Jiang H, Ruan BF, Liu XH.. (2022) Discovery of 4-((E)-3,5-dimethoxy-2-((E)-2-nitrovinyl)styryl)aniline derivatives as potent and orally active NLRP3 inflammasome inhibitors for colitis., 236 [PMID:35428012] [10.1016/j.ejmech.2022.114357] |
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