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ID: ALA5273339
Max Phase: Preclinical
Molecular Formula: C25H18F3N3Na2O5S
Molecular Weight: 531.51
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)ccc1[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C25H20F3N3O5S.2Na/c1-15-3-5-16(6-4-15)20-14-23(25(26,27)28)29-31(20)18-8-10-19(11-9-18)37(34,35)30-24(33)17-7-12-21(32)22(13-17)36-2;;/h3-14H,1-2H3,(H2,30,32,33);;/q;2*+1/p-2
Standard InChI Key: NQHQSRIKOQLGPT-UHFFFAOYSA-L
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
Arachidonate 5-lipoxygenase 6568 Activities
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Vanilloid receptor 8273 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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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 |
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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: 531.51 | Molecular Weight (Monoisotopic): 531.1076 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.52 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.31 | CX Basic pKa: | CX LogP: 5.39 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -1.03 |
References
| 1. Chen W, Xu Q, Ma X, Mo J, Lin G, He G, Chu Z, Li J.. (2023) Synthesis and biological evaluation of N-(benzene sulfonyl)acetamide derivatives as anti-inflammatory and analgesic agents with COX-2/5-LOX/TRPV1 multifunctional inhibitory activity., 80 [PMID:36481449] [10.1016/j.bmcl.2022.129101] |
Source
Source(1):