| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5274157
Max Phase: Preclinical
Molecular Formula: C20H18N6O4S2
Molecular Weight: 470.54
Associated Items:
Representations
Canonical SMILES: CSc1nn(-c2ccc(S(C)(=O)=O)cc2)c2ncnc(NCC(=O)/N=C/c3ccco3)c12
Standard InChI: InChI=1S/C20H18N6O4S2/c1-31-20-17-18(22-11-16(27)21-10-14-4-3-9-30-14)23-12-24-19(17)26(25-20)13-5-7-15(8-6-13)32(2,28)29/h3-10,12H,11H2,1-2H3,(H,22,23,24)/b21-10+
Standard InChI Key: HZBQXGCHSPQWBZ-UFFVCSGVSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
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Rattus norvegicus 775804 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 |
|---|
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: 470.54 | Molecular Weight (Monoisotopic): 470.0831 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.12 | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -1.75 |
References
| 1. Sharma S, Kumar D, Singh G, Monga V, Kumar B.. (2020) Recent advancements in the development of heterocyclic anti-inflammatory agents., 200 [PMID:32485533] [10.1016/j.ejmech.2020.112438] |
Source
Source(1):